3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole

C56H42N2S — CID 134569651

About 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole

3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole (PubChem CID 134569651) has the molecular formula C56H42N2S and a molecular weight of 775.03 g/mol. Its IUPAC name is 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole.

Molecular Properties

• Compound Name: 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole
• PubChem CID: 134569651
• Molecular Formula: C56H42N2S
• Molecular Weight: 775.03 g/mol
• Exact Mass: 774.31
• IUPAC Name: 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole
• SMILES: C=C/C=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4/C(C)=C/c3c(C(=C)c4cccc(-c5ccccc5)c4)sc4ccccc34)ccc21
• InChI: InChI=1S/C56H42N2S/c1-5-6-8-18-37(2)57-51-26-14-11-23-45(51)48-35-43(29-31-53(48)57)44-30-32-54-49(36-44)46-24-12-15-27-52(46)58(54)38(3)33-50-47-25-13-16-28-55(47)59-56(50)39(4)41-21-17-22-42(34-41)40-19-9-7-10-20-40/h5-36H,1,4H2,2-3H3/b8-6-,37-18+,38-33+
• InChIKey: HJFQONXJOMVVQM-MPIHOCHJSA-N
• XLogP: 16.13
• TPSA: 9.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.03
LogP ≤ 5	16.13
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 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole?

The IUPAC name of 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole (CID 134569651) is 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole.

What is the SMILES notation for 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole?

The canonical SMILES for 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole is C=C/C=C\C=C(/C)n1c2ccccc2c2cc(-c3ccc4c(c3)c3ccccc3n4/C(C)=C/c3c(C(=C)c4cccc(-c5ccccc5)c4)sc4ccccc34)ccc21.

What is the InChIKey of 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole?

The InChIKey is HJFQONXJOMVVQM-MPIHOCHJSA-N. The full InChI is InChI=1S/C56H42N2S/c1-5-6-8-18-37(2)57-51-26-14-11-23-45(51)48-35-43(29-31-53(48)57)44-30-32-54-49(36-44)46-24-12-15-27-52(46)58(54)38(3)33-50-47-25-13-16-28-55(47)59-56(50)39(4)41-21-17-22-42(34-41)40-19-9-7-10-20-40/h5-36H,1,4H2,2-3H3/b8-6-,37-18+,38-33+.

What are the key properties of 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole?

3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole has a molecular weight of 775.03 g/mol, XLogP of 16.13, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazol-3-yl]-9-[(E)-1-[2-[1-(3-phenylphenyl)ethenyl]-1-benzothiophen-3-yl]prop-1-en-2-yl]carbazole is sourced from PubChem (CID 134569651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).