2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one

C41H35NO — CID 134884813

IUPAC2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
SMILESCCCCCCn1c2ccccc2c2cc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)C3=O)ccc21
InChIInChI=1S/C41H35NO/c1-2-3-4-16-27-42-35-24-15-14-23-33(35)34-28-32(25-26-36(34)42)40-38(30-19-10-6-11-20-30)37(29-17-8-5-9-18-29)39(41(40)43)31-21-12-7-13-22-31/h5-15,17-26,28H,2-4,16,27H2,1H3
InChIKeyPPWKJKQITKLNIW-UHFFFAOYSA-N
MW557.74 g/mol
LogP10.48
Rot. Bonds9

About 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one

2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one (PubChem CID 134884813) has the molecular formula C41H35NO and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one.

Molecular Properties

Compound Name2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
PubChem CID134884813
Molecular FormulaC41H35NO
Molecular Weight557.74 g/mol
Exact Mass557.27
IUPAC Name2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one
SMILESCCCCCCn1c2ccccc2c2cc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)C3=O)ccc21
InChIInChI=1S/C41H35NO/c1-2-3-4-16-27-42-35-24-15-14-23-33(35)34-28-32(25-26-36(34)42)40-38(30-19-10-6-11-20-30)37(29-17-8-5-9-18-29)39(41(40)43)31-21-12-7-13-22-31/h5-15,17-26,28H,2-4,16,27H2,1H3
InChIKeyPPWKJKQITKLNIW-UHFFFAOYSA-N
XLogP10.48
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.74
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 135031219

Frequently Asked Questions

What is the IUPAC name of 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one?
The IUPAC name of 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one (CID 134884813) is 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one.
What is the SMILES notation for 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one?
The canonical SMILES for 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one is CCCCCCn1c2ccccc2c2cc(C3=C(c4ccccc4)C(c4ccccc4)=C(c4ccccc4)C3=O)ccc21.
What is the InChIKey of 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one?
The InChIKey is PPWKJKQITKLNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H35NO/c1-2-3-4-16-27-42-35-24-15-14-23-33(35)34-28-32(25-26-36(34)42)40-38(30-19-10-6-11-20-30)37(29-17-8-5-9-18-29)39(41(40)43)31-21-12-7-13-22-31/h5-15,17-26,28H,2-4,16,27H2,1H3.
What are the key properties of 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one?
2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one has a molecular weight of 557.74 g/mol, XLogP of 10.48, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-hexylcarbazol-3-yl)-3,4,5-triphenylcyclopenta-2,4-dien-1-one is sourced from PubChem (CID 134884813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).