(3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole

C48H34N2 — CID 143920745

About (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole

(3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole (PubChem CID 143920745) has the molecular formula C48H34N2 and a molecular weight of 638.81 g/mol. Its IUPAC name is (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole
• PubChem CID: 143920745
• Molecular Formula: C48H34N2
• Molecular Weight: 638.81 g/mol
• Exact Mass: 638.27
• IUPAC Name: (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole
• SMILES: C=C/C=C\C.c1cc(-c2ccc3ccc4c(-c5cnc6ccccc6c5)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C43H26N2.C5H8/c1-4-13-39-30(8-1)24-31(26-44-39)34-21-17-28-18-22-37-33(20-16-27-19-23-38(34)43(28)42(27)37)29-9-7-10-32(25-29)45-40-14-5-2-11-35(40)36-12-3-6-15-41(36)45;1-3-5-4-2/h1-26H;3-5H,1H2,2H3/b;5-4-
• InChIKey: AOLJHVGREZUUGE-GUHKXDMSSA-N
• XLogP: 13.31
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.81
LogP ≤ 5	13.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole?

The IUPAC name of (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole (CID 143920745) is (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole.

What is the SMILES notation for (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole?

The canonical SMILES for (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole is C=C/C=C\C.c1cc(-c2ccc3ccc4c(-c5cnc6ccccc6c5)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole?

The InChIKey is AOLJHVGREZUUGE-GUHKXDMSSA-N. The full InChI is InChI=1S/C43H26N2.C5H8/c1-4-13-39-30(8-1)24-31(26-44-39)34-21-17-28-18-22-37-33(20-16-27-19-23-38(34)43(28)42(27)37)29-9-7-10-32(25-29)45-40-14-5-2-11-35(40)36-12-3-6-15-41(36)45;1-3-5-4-2/h1-26H;3-5H,1H2,2H3/b;5-4-.

What are the key properties of (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole?

(3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole has a molecular weight of 638.81 g/mol, XLogP of 13.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3Z)-penta-1,3-diene;9-[3-(6-quinolin-3-ylpyren-1-yl)phenyl]carbazole is sourced from PubChem (CID 143920745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).