2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole

C43H30N2S — CID 134534093

About 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole

2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole (PubChem CID 134534093) has the molecular formula C43H30N2S and a molecular weight of 606.79 g/mol. Its IUPAC name is 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole.

Molecular Properties

• Compound Name: 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole
• PubChem CID: 134534093
• Molecular Formula: C43H30N2S
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.21
• IUPAC Name: 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole
• SMILES: C=C/C=C\c1sc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c4ccccc4n(-c4ccccc4)c3c2c1C
• InChI: InChI=1S/C43H30N2S/c1-3-4-23-39-28(2)41-40(46-39)27-34(42-33-20-12-14-22-37(33)45(43(41)42)31-17-9-6-10-18-31)29-24-25-38-35(26-29)32-19-11-13-21-36(32)44(38)30-15-7-5-8-16-30/h3-27H,1H2,2H3/b23-4-
• InChIKey: NRAQWAKNRGMTGN-WVHIBCRRSA-N
• XLogP: 12.27
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole?

The IUPAC name of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole (CID 134534093) is 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole.

What is the SMILES notation for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole?

The canonical SMILES for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole is C=C/C=C\c1sc2cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c3c4ccccc4n(-c4ccccc4)c3c2c1C.

What is the InChIKey of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole?

The InChIKey is NRAQWAKNRGMTGN-WVHIBCRRSA-N. The full InChI is InChI=1S/C43H30N2S/c1-3-4-23-39-28(2)41-40(46-39)27-34(42-33-20-12-14-22-37(33)45(43(41)42)31-17-9-6-10-18-31)29-24-25-38-35(26-29)32-19-11-13-21-36(32)44(38)30-15-7-5-8-16-30/h3-27H,1H2,2H3/b23-4-.

What are the key properties of 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole?

2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole has a molecular weight of 606.79 g/mol, XLogP of 12.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1Z)-buta-1,3-dienyl]-1-methyl-10-phenyl-5-(9-phenylcarbazol-3-yl)thieno[3,2-a]carbazole is sourced from PubChem (CID 134534093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).