(2,3,4,5,6-pentabenzoyloxyphenyl) benzoate

CAS Number: 79828-48-1

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O=C(c1ccccc1)Oc(c(OC(c1ccccc1)=O)c(c(OC(c1ccccc1)=O)c1OC(c2ccccc2)=O)OC(c2ccccc2)=O)c1OC(c1ccccc1)=O

Molecule Information

Mutagenic: none Tumorigenic: none Irritant: none

Formula

C48H30O12

Molecular Weight

798.754

Drug-likeness

-1.6847

CAS

79828-48-1

InChI key

UXJJQFIFQWHMPS-UHFFFAOYSA-N

SMILES

O=C(c1ccccc1)Oc(c(OC(c1ccccc1)=O)c(c(OC(c1ccccc1)=O)c1OC(c2ccccc2)=O)OC(c2ccccc2)=O)c1OC(c1ccccc1)=O

ChemrytIQ

CAS Information Snapshot

1 database item

Mutagenic

none

Tumorigenic

none

Handling Watch

Irritant: none | Reproductive effective: none

Molecule Information
Related CAS

Property	Value
CAS Number	79828-48-1
Molecule Name	(2,3,4,5,6-pentabenzoyloxyphenyl) benzoate
Molecular Formula	C48H30O12
SMILES	O=C(c1ccccc1)Oc(c(OC(c1ccccc1)=O)c(c(OC(c1ccccc1)=O)c1OC(c2ccccc2)=O)OC(c2ccccc2)=O)c1OC(c1ccccc1)=O
InChI	InChI=1S/C48H30O12/c49-43(31-19-7-1-8-20-31)55-37-38(56-44(50)32-21-9-2-10-22-32)40(58-46(52)34-25-13-4-14-26-34)42(60-48(54)36-29-17-6-18-30-36)41(59-47(53)35-27-15-5-16-28-35)39(37)57-45(51)33-23-11-3-12-24-33/h1-30H
InChI Key	UXJJQFIFQWHMPS-UHFFFAOYSA-N
CanonicalSyTyLFy	19c3850d01161a1c
TotalMolweight	798.754
Molecular Weight	798.754
MonoisotopicMass	798.17373
CLogP	10.243
CLogS	-10.436
H Acceptors	12
TotalSurfaceArea	598.32
Relative PSA	0.23105
PolarSurfaceArea	157.8
Drug-likeness	-1.6847
Mutagenic	none
Tumorigenic	none
Reproductive Effective	none
Irritant	none
Shape Index	0.26667
Molecula Flexibility	0.3036
Molecular Complexity	0.96494
Fragments	1
Non HAtoms	60
NonCHAtoms	12
Electronegative Atoms	12
Rotatable Bond	18
Rings Closures	7
Small Rings	7
Aromatic Rings	7
Aromatic Atoms	42
Sp3Atoms	6
Symmetricatoms	52

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CAS Number	Mutagenic	Tumorigenic	Irritant	Molecule Formula	Mol Weight	Druglikeness	ChemrytIQ
100-06-1	none	none	none	C9H10O2	150.176	-1.6836	ChemrytIQ
100019-40-7	none	none	none	C14H15NO3	245.277	-1.947	ChemrytIQ
100-18-5	none	none	none	C12H18	162.275	-2.5088	ChemrytIQ
100-76-5	none	none	high	C7H13N	111.187	3.5517	ChemrytIQ
100-61-8	high	none	none	C7H9N	107.155	-0.23765	ChemrytIQ
100-58-3	none	none	none	Br.C6H5Mg	101.411	-2.3575	ChemrytIQ
100-56-1	high	low	low	C6H5ClHg	313.149	-2.3575	ChemrytIQ
1000284-53-6	none	none	high	C18H36O2	284.482	-15.583	ChemrytIQ
1000-44-8	high	high	low	C7H7Cl	126.586	-8.5908	ChemrytIQ
100032-79-9	none	high	none	C6H6N3O2Br.HCl	232.037	-11.653	ChemrytIQ
10003-94-8	none	none	none	C9H16N2O18P4	564.118	-31.509	ChemrytIQ
1000-78-8	high	low	none	C11H24N2	184.326	-10.254	ChemrytIQ
100-49-2	none	none	none	C7H14O	114.187	-9.3679	ChemrytIQ
10000-42-7	high	high	low	C20H18N4O3	362.388	-5.7793	ChemrytIQ
100-50-5	none	none	high	C7H10O	110.155	-9.6048	ChemrytIQ
100-81-2	none	none	none	C8H11N	121.182	-2.1005	ChemrytIQ
100-96-9	high	none	none	C7H10N2O	138.169	-1.7412	ChemrytIQ
100-86-7	none	none	none	C10H14O	150.22	-2.4187	ChemrytIQ
1000339-32-1	none	none	none	C11H14NF	179.237	0.6275	ChemrytIQ
100-82-3	none	none	none	C7H8NF	125.146	-3.4112	ChemrytIQ
1000339-25-2	none	none	none	C14H8N2OBrF	319.133	-1.9975	ChemrytIQ
100-79-8	none	low	none	C6H12O3	132.158	-9.8672	ChemrytIQ
10001-51-1	none	none	none	C9H18N2O	170.255	5.9677	ChemrytIQ
100-28-7	high	low	low	C7H4N2O3	164.12	-21.552	ChemrytIQ
100004-80-6	none	none	none	C13H11NO3	229.234	-1.3547	ChemrytIQ
1000-68-6	none	none	none	C3H9NO3S2	171.24	-3.0843	ChemrytIQ
100-45-8	none	none	high	C7H9N	107.155	-10.018	ChemrytIQ
1000120-98-8	high	none	high	C230H305N67O122P19S19	7158.06	-20.81	ChemrytIQ
1000-36-8	none	none	none	C11H25O3P	236.29	-27.011	ChemrytIQ
100-63-0	high	high	none	C6H8N2	108.144	-4.3224	ChemrytIQ
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1000-50-6	none	none	high	C6H15ClSi	150.724	-84.768	ChemrytIQ
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10002-30-9	none	none	none	C12H9NOS	215.275	0.083087	ChemrytIQ
100004-93-1	none	high	none	C16H11NO2	249.268	-1.5746	ChemrytIQ
1000339-27-4	none	none	none	C14H8N3O3Br	346.14	-5.8142	ChemrytIQ
100-51-6	high	high	high	C7H8O	108.14	-2.2456	ChemrytIQ
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100-83-4	high	none	low	C7H6O2	122.123	-4.1407	ChemrytIQ
1000-56-2	none	none	none	C3H7O4S.Na	139.151	-6.9141	ChemrytIQ
1000284-35-4	none	none	high	C16H24O4	280.363	-11.936	ChemrytIQ
100003-81-4	high	high	none	C8H7N2OClS	214.676	1.4208	ChemrytIQ
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1000160-75-7	none	none	low	C14H17O2BS	260.164	-20.35	ChemrytIQ
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100-07-2	high	high	low	C8H7O2Cl	170.595	-10.49	ChemrytIQ
100-11-8	low	high	none	C7H6NO2Br	216.034	-13.162	ChemrytIQ
100007-67-8	high	none	low	C5H7OClF2	156.559	-12.702	ChemrytIQ
100008-84-2	none	none	none	C22H14N2O2	338.365	3.1859	ChemrytIQ
100019-64-5	none	none	none	C9H10N2O7FP	308.157	-34.083	ChemrytIQ
100-39-0	high	high	none	C7H7Br	171.037	-7.8241	ChemrytIQ
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1000018-23-4	none	none	none	C12H17N3O3	251.285	2.8124	ChemrytIQ
10001-46-4	none	none	none	C9H11N3O3	209.204	1.9565	ChemrytIQ
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