9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole

C45H33N3 — CID 166716137

About 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole

9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole (PubChem CID 166716137) has the molecular formula C45H33N3 and a molecular weight of 615.78 g/mol. Its IUPAC name is 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole.

Molecular Properties

• Compound Name: 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole
• PubChem CID: 166716137
• Molecular Formula: C45H33N3
• Molecular Weight: 615.78 g/mol
• Exact Mass: 615.27
• IUPAC Name: 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole
• SMILES: C#C/C=C\C1=C(C)C(C)(C)c2cc(-n3c4ccccc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)n5)ccc43)ccc21
• InChI: InChI=1S/C45H33N3/c1-5-6-14-32-29(2)45(3,4)38-28-31(24-25-33(32)38)47-40-19-10-9-17-36(40)37-27-30(23-26-43(37)47)39-18-13-22-44(46-39)48-41-20-11-7-15-34(41)35-16-8-12-21-42(35)48/h1,6-28H,2-4H3/b14-6-
• InChIKey: VTAACCWTEKDSCV-NSIKDUERSA-N
• XLogP: 11.20
• TPSA: 22.75 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.78
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole?

The IUPAC name of 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole (CID 166716137) is 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole.

What is the SMILES notation for 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole?

The canonical SMILES for 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole is C#C/C=C\C1=C(C)C(C)(C)c2cc(-n3c4ccccc4c4cc(-c5cccc(-n6c7ccccc7c7ccccc76)n5)ccc43)ccc21.

What is the InChIKey of 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole?

The InChIKey is VTAACCWTEKDSCV-NSIKDUERSA-N. The full InChI is InChI=1S/C45H33N3/c1-5-6-14-32-29(2)45(3,4)38-28-31(24-25-33(32)38)47-40-19-10-9-17-36(40)37-27-30(23-26-43(37)47)39-18-13-22-44(46-39)48-41-20-11-7-15-34(41)35-16-8-12-21-42(35)48/h1,6-28H,2-4H3/b14-6-.

What are the key properties of 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole?

9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole has a molecular weight of 615.78 g/mol, XLogP of 11.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[1-[(Z)-but-1-en-3-ynyl]-2,3,3-trimethylinden-5-yl]-3-(6-carbazol-9-yl-2-pyridinyl)carbazole is sourced from PubChem (CID 166716137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).