3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one

C27H29BrO — CID 91092421

IUPAC3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
SMILESO=C1C(c2ccccc2)C2C3CCCC4C(Br)CCC(C43)C2C1c1ccccc1
InChIInChI=1S/C27H29BrO/c28-21-15-14-20-24-18(21)12-7-13-19(24)25-22(16-8-3-1-4-9-16)27(29)23(26(20)25)17-10-5-2-6-11-17/h1-6,8-11,18-26H,7,12-15H2
InChIKeyINHXNMIOFVGXMQ-UHFFFAOYSA-N
MW449.43 g/mol
LogP6.59
Rot. Bonds2

About 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one

3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one (PubChem CID 91092421) has the molecular formula C27H29BrO and a molecular weight of 449.43 g/mol. Its IUPAC name is 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one.

Molecular Properties

Compound Name3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
PubChem CID91092421
Molecular FormulaC27H29BrO
Molecular Weight449.43 g/mol
Exact Mass448.14
IUPAC Name3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one
SMILESO=C1C(c2ccccc2)C2C3CCCC4C(Br)CCC(C43)C2C1c1ccccc1
InChIInChI=1S/C27H29BrO/c28-21-15-14-20-24-18(21)12-7-13-19(24)25-22(16-8-3-1-4-9-16)27(29)23(26(20)25)17-10-5-2-6-11-17/h1-6,8-11,18-26H,7,12-15H2
InChIKeyINHXNMIOFVGXMQ-UHFFFAOYSA-N
XLogP6.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.43
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
The IUPAC name of 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one (CID 91092421) is 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one.
What is the SMILES notation for 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
The canonical SMILES for 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one is O=C1C(c2ccccc2)C2C3CCCC4C(Br)CCC(C43)C2C1c1ccccc1.
What is the InChIKey of 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
The InChIKey is INHXNMIOFVGXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BrO/c28-21-15-14-20-24-18(21)12-7-13-19(24)25-22(16-8-3-1-4-9-16)27(29)23(26(20)25)17-10-5-2-6-11-17/h1-6,8-11,18-26H,7,12-15H2.
What are the key properties of 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one?
3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one has a molecular weight of 449.43 g/mol, XLogP of 6.59, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,9-diphenyl-1,2,3,3a,4,5,6,6a,6b,7,9,9a,9b,9c-tetradecahydrocyclopenta[a]acenaphthylen-8-one is sourced from PubChem (CID 91092421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).