9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole

C38H28N2 — CID 154947084

About 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole

9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole (PubChem CID 154947084) has the molecular formula C38H28N2 and a molecular weight of 512.66 g/mol. Its IUPAC name is 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole
• PubChem CID: 154947084
• Molecular Formula: C38H28N2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.23
• IUPAC Name: 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole
• SMILES: C1#CC/C(c2cccc(-n3c4ccccc4c4ccccc43)c2)=C\C(n2c3c(c4ccccc42)CCC=C3)=C/C1
• InChI: InChI=1S/C38H28N2/c1-2-13-27(25-29(15-3-1)39-35-21-8-4-17-31(35)32-18-5-9-22-36(32)39)28-14-12-16-30(26-28)40-37-23-10-6-19-33(37)34-20-7-11-24-38(34)40/h4,6-12,14-17,19-26H,3,5,13,18H2/b27-25+,29-15+
• InChIKey: GJLZGJGZUVEHKM-XWISXXPRSA-N
• XLogP: 9.42
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	9.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole?

The IUPAC name of 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole (CID 154947084) is 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole.

What is the SMILES notation for 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole?

The canonical SMILES for 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole is C1#CC/C(c2cccc(-n3c4ccccc4c4ccccc43)c2)=C\C(n2c3c(c4ccccc42)CCC=C3)=C/C1.

What is the InChIKey of 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole?

The InChIKey is GJLZGJGZUVEHKM-XWISXXPRSA-N. The full InChI is InChI=1S/C38H28N2/c1-2-13-27(25-29(15-3-1)39-35-21-8-4-17-31(35)32-18-5-9-22-36(32)39)28-14-12-16-30(26-28)40-37-23-10-6-19-33(37)34-20-7-11-24-38(34)40/h4,6-12,14-17,19-26H,3,5,13,18H2/b27-25+,29-15+.

What are the key properties of 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole?

9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole has a molecular weight of 512.66 g/mol, XLogP of 9.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(1E,3E)-3-(3,4-dihydrocarbazol-9-yl)cycloocta-1,3-dien-6-yn-1-yl]phenyl]carbazole is sourced from PubChem (CID 154947084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).