[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate

C64H58N2O8 — CID 139122095

IUPAC[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
SMILESO=C(OC1=C(c2ccccc2)CCC(C2(c3ccccc3)[C@@H]3CCCC[C@@H]32)=C1)c1ccc([N+](=O)[O-])cc1.O=C(OC1=C(c2ccccc2)CCC(C2(c3ccccc3)[C@@H]3CCCC[C@@H]32)=C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C32H29NO4/c2*34-31(23-15-18-26(19-16-23)33(35)36)37-30-21-25(17-20-27(30)22-9-3-1-4-10-22)32(24-11-5-2-6-12-24)28-13-7-8-14-29(28)32/h2*1-6,9-12,15-16,18-19,21,28-29H,7-8,13-14,17,20H2/t2*28-,29+,32?
InChIKeyUHYWWMCTRRIDCM-KPSYKKQFSA-N
MW983.17 g/mol
LogP15.28
Rot. Bonds12

About [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate

[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate (PubChem CID 139122095) has the molecular formula C64H58N2O8 and a molecular weight of 983.17 g/mol. Its IUPAC name is [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
PubChem CID139122095
Molecular FormulaC64H58N2O8
Molecular Weight983.17 g/mol
Exact Mass982.42
IUPAC Name[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate
SMILESO=C(OC1=C(c2ccccc2)CCC(C2(c3ccccc3)[C@@H]3CCCC[C@@H]32)=C1)c1ccc([N+](=O)[O-])cc1.O=C(OC1=C(c2ccccc2)CCC(C2(c3ccccc3)[C@@H]3CCCC[C@@H]32)=C1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/2C32H29NO4/c2*34-31(23-15-18-26(19-16-23)33(35)36)37-30-21-25(17-20-27(30)22-9-3-1-4-10-22)32(24-11-5-2-6-12-24)28-13-7-8-14-29(28)32/h2*1-6,9-12,15-16,18-19,21,28-29H,7-8,13-14,17,20H2/t2*28-,29+,32?
InChIKeyUHYWWMCTRRIDCM-KPSYKKQFSA-N
XLogP15.28
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500983.17
LogP ≤ 515.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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CID 135060914
[5-[(2S,4S,5S)-2,5-dicyclohexyl-4-(4-phenylphenyl)-1,3-dioxolan-4-yl]-2-phenylcyclohexa-1,5-dien-1-yl] benzoate
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Frequently Asked Questions

What is the IUPAC name of [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
The IUPAC name of [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate (CID 139122095) is [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
The canonical SMILES for [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate is O=C(OC1=C(c2ccccc2)CCC(C2(c3ccccc3)[C@@H]3CCCC[C@@H]32)=C1)c1ccc([N+](=O)[O-])cc1.O=C(OC1=C(c2ccccc2)CCC(C2(c3ccccc3)[C@@H]3CCCC[C@@H]32)=C1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
The InChIKey is UHYWWMCTRRIDCM-KPSYKKQFSA-N. The full InChI is InChI=1S/2C32H29NO4/c2*34-31(23-15-18-26(19-16-23)33(35)36)37-30-21-25(17-20-27(30)22-9-3-1-4-10-22)32(24-11-5-2-6-12-24)28-13-7-8-14-29(28)32/h2*1-6,9-12,15-16,18-19,21,28-29H,7-8,13-14,17,20H2/t2*28-,29+,32?.
What are the key properties of [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate?
[2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate has a molecular weight of 983.17 g/mol, XLogP of 15.28, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-phenyl-5-[(1S,6R)-7-phenyl-7-bicyclo[4.1.0]heptanyl]cyclohexa-1,5-dien-1-yl] 4-nitrobenzoate is sourced from PubChem (CID 139122095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).