(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate

C30H20Br2O4 — CID 174182960

IUPAC(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
SMILESO=C(OC1C2c3ccc(Br)cc3C(c3ccc(Br)cc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H20Br2O4/c31-19-12-14-22-23(15-19)25-21-13-11-20(32)16-24(21)26(22)28(36-30(34)18-9-5-2-6-10-18)27(25)35-29(33)17-7-3-1-4-8-17/h1-16,25-28H
InChIKeyKXULUPZQTSFLGX-UHFFFAOYSA-N
MW604.29 g/mol
LogP7.25
Rot. Bonds4

About (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate

(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate (PubChem CID 174182960) has the molecular formula C30H20Br2O4 and a molecular weight of 604.29 g/mol. Its IUPAC name is (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate.

Molecular Properties

Compound Name(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
PubChem CID174182960
Molecular FormulaC30H20Br2O4
Molecular Weight604.29 g/mol
Exact Mass601.97
IUPAC Name(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate
SMILESO=C(OC1C2c3ccc(Br)cc3C(c3ccc(Br)cc32)C1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H20Br2O4/c31-19-12-14-22-23(15-19)25-21-13-11-20(32)16-24(21)26(22)28(36-30(34)18-9-5-2-6-10-18)27(25)35-29(33)17-7-3-1-4-8-17/h1-16,25-28H
InChIKeyKXULUPZQTSFLGX-UHFFFAOYSA-N
XLogP7.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.29
LogP ≤ 57.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate with MolForge

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Related Compounds

[(1R,8S)-16-benzoyloxy-3,10-dimethyl-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl] benzoate
CID 170674422
[(1R,8S)-16-benzoyloxy-3,10-difluoro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673882
[(1R,8S)-16-benzoyloxy-3,10-dichloro-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl] benzoate
CID 170673852
[3-benzoyloxy-4-(2,5-dimethylphenyl)-1,6,7-trimethyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195865
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[3-benzoyloxy-1-methyl-4-(2-methyl-5-phenylphenyl)-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174182898
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(4,5-dibenzoyloxycyclopent-2-en-1-yl) benzoate
CID 12660047
[3-benzoyloxy-6,7-dibromo-4-(5-bromo-2-methylphenyl)-1,8a-dimethyl-2,3,4,4a-tetrahydro-1H-naphthalen-2-yl] benzoate
CID 174182985
(14-benzoyloxy-15-oxatetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10-pentaen-13-yl) benzoate
CID 174180085
[(2R)-3-benzoyloxy-4-(2,5-dimethyl-4-methylphosphanylphenyl)-1,7-dimethyl-6-methylphosphanyl-1,2,3,4-tetrahydronaphthalen-2-yl] benzoate
CID 174195901

Frequently Asked Questions

What is the IUPAC name of (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate?
The IUPAC name of (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate (CID 174182960) is (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate.
What is the SMILES notation for (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate?
The canonical SMILES for (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate is O=C(OC1C2c3ccc(Br)cc3C(c3ccc(Br)cc32)C1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate?
The InChIKey is KXULUPZQTSFLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H20Br2O4/c31-19-12-14-22-23(15-19)25-21-13-11-20(32)16-24(21)26(22)28(36-30(34)18-9-5-2-6-10-18)27(25)35-29(33)17-7-3-1-4-8-17/h1-16,25-28H.
What are the key properties of (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate?
(16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate has a molecular weight of 604.29 g/mol, XLogP of 7.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (16-benzoyloxy-4,11-dibromo-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaenyl) benzoate is sourced from PubChem (CID 174182960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).