5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole

C53H34N4OS — CID 88569208

About 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole

5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole (PubChem CID 88569208) has the molecular formula C53H34N4OS and a molecular weight of 774.95 g/mol. Its IUPAC name is 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole.

Molecular Properties

• Compound Name: 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole
• PubChem CID: 88569208
• Molecular Formula: C53H34N4OS
• Molecular Weight: 774.95 g/mol
• Exact Mass: 774.25
• IUPAC Name: 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole
• SMILES: C/C=C(\C=C/c1cc2cc(-c3cccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ncccc87)cc6c5c4)c3)ccc2s1)n1c2ccccc2c2ncccc21
• InChI: InChI=1S/C53H34N4OS/c1-2-38(56-45-14-5-3-12-41(45)52-47(56)16-8-26-54-52)20-22-40-30-37-29-35(19-25-51(37)59-40)33-10-7-11-34(28-33)36-18-23-49-43(31-36)44-32-39(21-24-50(44)58-49)57-46-15-6-4-13-42(46)53-48(57)17-9-27-55-53/h2-32H,1H3/b22-20-,38-2+
• InChIKey: OVJKDZDKKOHVCY-GDHLLJCISA-N
• XLogP: 14.70
• TPSA: 48.78 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.95
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole?

The IUPAC name of 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole (CID 88569208) is 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole.

What is the SMILES notation for 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole?

The canonical SMILES for 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole is C/C=C(\C=C/c1cc2cc(-c3cccc(-c4ccc5oc6ccc(-n7c8ccccc8c8ncccc87)cc6c5c4)c3)ccc2s1)n1c2ccccc2c2ncccc21.

What is the InChIKey of 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole?

The InChIKey is OVJKDZDKKOHVCY-GDHLLJCISA-N. The full InChI is InChI=1S/C53H34N4OS/c1-2-38(56-45-14-5-3-12-41(45)52-47(56)16-8-26-54-52)20-22-40-30-37-29-35(19-25-51(37)59-40)33-10-7-11-34(28-33)36-18-23-49-43(31-36)44-32-39(21-24-50(44)58-49)57-46-15-6-4-13-42(46)53-48(57)17-9-27-55-53/h2-32H,1H3/b22-20-,38-2+.

What are the key properties of 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole?

5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole has a molecular weight of 774.95 g/mol, XLogP of 14.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1Z,3E)-1-[5-[3-(8-pyrido[3,2-b]indol-5-yldibenzofuran-2-yl)phenyl]-1-benzothiophen-2-yl]penta-1,3-dien-3-yl]pyrido[3,2-b]indole is sourced from PubChem (CID 88569208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).