3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole

C46H34N2 — CID 166716101

About 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole

3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole (PubChem CID 166716101) has the molecular formula C46H34N2 and a molecular weight of 614.79 g/mol. Its IUPAC name is 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole.

Molecular Properties

• Compound Name: 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole
• PubChem CID: 166716101
• Molecular Formula: C46H34N2
• Molecular Weight: 614.79 g/mol
• Exact Mass: 614.27
• IUPAC Name: 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole
• SMILES: C#CC1=C(/C=C\C)c2ccc(-n3c4ccccc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc43)cc2C1(C)C
• InChI: InChI=1S/C46H34N2/c1-5-14-34-35-25-24-33(29-41(35)46(3,4)40(34)6-2)48-44-22-12-9-19-38(44)39-28-31(23-26-45(39)48)30-15-13-16-32(27-30)47-42-20-10-7-17-36(42)37-18-8-11-21-43(37)47/h2,5,7-29H,1,3-4H3/b14-5-
• InChIKey: CAKMKRKLNRCSTM-RZNTYIFUSA-N
• XLogP: 11.80
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.79
LogP ≤ 5	11.80
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 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole?

The IUPAC name of 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole (CID 166716101) is 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole.

What is the SMILES notation for 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole?

The canonical SMILES for 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole is C#CC1=C(/C=C\C)c2ccc(-n3c4ccccc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)c5)ccc43)cc2C1(C)C.

What is the InChIKey of 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole?

The InChIKey is CAKMKRKLNRCSTM-RZNTYIFUSA-N. The full InChI is InChI=1S/C46H34N2/c1-5-14-34-35-25-24-33(29-41(35)46(3,4)40(34)6-2)48-44-22-12-9-19-38(44)39-28-31(23-26-45(39)48)30-15-13-16-32(27-30)47-42-20-10-7-17-36(42)37-18-8-11-21-43(37)47/h2,5,7-29H,1,3-4H3/b14-5-.

What are the key properties of 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole?

3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole has a molecular weight of 614.79 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-carbazol-9-ylphenyl)-9-[2-ethynyl-3,3-dimethyl-1-[(Z)-prop-1-enyl]inden-5-yl]carbazole is sourced from PubChem (CID 166716101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).