2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole

C64H47NS — CID 154988203

About 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole

2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole (PubChem CID 154988203) has the molecular formula C64H47NS and a molecular weight of 862.15 g/mol. Its IUPAC name is 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole
• PubChem CID: 154988203
• Molecular Formula: C64H47NS
• Molecular Weight: 862.15 g/mol
• Exact Mass: 861.34
• IUPAC Name: 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole
• SMILES: C=C/C=C\C1=C(C)C(C)(C)c2cc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4)cc4c3sc3ccccc34)ccc21
• InChI: InChI=1S/C64H47NS/c1-5-6-21-52-41(2)64(3,4)59-39-46(31-32-53(52)59)57-37-50(38-58-56-23-14-16-25-62(56)66-63(57)58)49-35-47(44-28-26-43(27-29-44)42-17-9-7-10-18-42)34-48(36-49)45-30-33-55-54-22-13-15-24-60(54)65(61(55)40-45)51-19-11-8-12-20-51/h5-40H,1H2,2-4H3/b21-6-
• InChIKey: KZCGSPKHNXMZBN-MPUCSWFWSA-N
• XLogP: 18.29
• TPSA: 4.93 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.15
LogP ≤ 5	18.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole?

The IUPAC name of 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole (CID 154988203) is 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole.

What is the SMILES notation for 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole?

The canonical SMILES for 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole is C=C/C=C\C1=C(C)C(C)(C)c2cc(-c3cc(-c4cc(-c5ccc(-c6ccccc6)cc5)cc(-c5ccc6c7ccccc7n(-c7ccccc7)c6c5)c4)cc4c3sc3ccccc34)ccc21.

What is the InChIKey of 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole?

The InChIKey is KZCGSPKHNXMZBN-MPUCSWFWSA-N. The full InChI is InChI=1S/C64H47NS/c1-5-6-21-52-41(2)64(3,4)59-39-46(31-32-53(52)59)57-37-50(38-58-56-23-14-16-25-62(56)66-63(57)58)49-35-47(44-28-26-43(27-29-44)42-17-9-7-10-18-42)34-48(36-49)45-30-33-55-54-22-13-15-24-60(54)65(61(55)40-45)51-19-11-8-12-20-51/h5-40H,1H2,2-4H3/b21-6-.

What are the key properties of 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole?

2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole has a molecular weight of 862.15 g/mol, XLogP of 18.29, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-[1-[(1Z)-buta-1,3-dienyl]-2,3,3-trimethylinden-5-yl]dibenzothiophen-2-yl]-5-(4-phenylphenyl)phenyl]-9-phenylcarbazole is sourced from PubChem (CID 154988203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).