(Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole

C53H44N2 — CID 143920798

About (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole

(Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole (PubChem CID 143920798) has the molecular formula C53H44N2 and a molecular weight of 708.95 g/mol. Its IUPAC name is (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole
• PubChem CID: 143920798
• Molecular Formula: C53H44N2
• Molecular Weight: 708.95 g/mol
• Exact Mass: 708.35
• IUPAC Name: (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole
• SMILES: C/C=C\C.C=C(C)/C=C\C.c1cc(-c2ccc3ccc4c(-c5ccc6ncccc6c5)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C43H26N2.C6H10.C4H8/c1-3-12-40-35(10-1)36-11-2-4-13-41(36)45(40)32-9-5-7-29(26-32)33-19-14-27-17-22-38-34(20-15-28-16-21-37(33)42(27)43(28)38)30-18-23-39-31(25-30)8-6-24-44-39;1-4-5-6(2)3;1-3-4-2/h1-26H;4-5H,2H2,1,3H3;3-4H,1-2H3/b;5-4-;4-3-
• InChIKey: NUSBEPHLQWEIPN-LVHBJSLOSA-N
• XLogP: 15.28
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	708.95
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole?

The IUPAC name of (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole (CID 143920798) is (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole.

What is the SMILES notation for (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole?

The canonical SMILES for (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole is C/C=C\C.C=C(C)/C=C\C.c1cc(-c2ccc3ccc4c(-c5ccc6ncccc6c5)ccc5ccc2c3c54)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole?

The InChIKey is NUSBEPHLQWEIPN-LVHBJSLOSA-N. The full InChI is InChI=1S/C43H26N2.C6H10.C4H8/c1-3-12-40-35(10-1)36-11-2-4-13-41(36)45(40)32-9-5-7-29(26-32)33-19-14-27-17-22-38-34(20-15-28-16-21-37(33)42(27)43(28)38)30-18-23-39-31(25-30)8-6-24-44-39;1-4-5-6(2)3;1-3-4-2/h1-26H;4-5H,2H2,1,3H3;3-4H,1-2H3/b;5-4-;4-3-.

What are the key properties of (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole?

(Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole has a molecular weight of 708.95 g/mol, XLogP of 15.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-but-2-ene;(3Z)-2-methylpenta-1,3-diene;9-[3-(6-quinolin-6-ylpyren-1-yl)phenyl]carbazole is sourced from PubChem (CID 143920798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).