2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene

C66H45N9 — CID 145162383

About 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene

2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene (PubChem CID 145162383) has the molecular formula C66H45N9 and a molecular weight of 964.15 g/mol. Its IUPAC name is 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene.

Molecular Properties

• Compound Name: 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene
• PubChem CID: 145162383
• Molecular Formula: C66H45N9
• Molecular Weight: 964.15 g/mol
• Exact Mass: 963.38
• IUPAC Name: 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene
• SMILES: C=C/C=C\C(=C)CC=C.N#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)cccc1-n1c2ccccc2c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21
• InChI: InChI=1S/C57H33N9.C9H12/c58-34-41-46(63-44-18-5-1-14-37(44)39-32-35(28-30-48(39)63)61-52-22-9-11-24-54(52)65-50-20-7-3-16-42(50)59-56(61)65)26-13-27-47(41)64-45-19-6-2-15-38(45)40-33-36(29-31-49(40)64)62-53-23-10-12-25-55(53)66-51-21-8-4-17-43(51)60-57(62)66;1-4-6-8-9(3)7-5-2/h1-33H;4-6,8H,1-3,7H2/b;8-6-
• InChIKey: CGMSAVZRWHRACJ-SEUOEIGTSA-N
• XLogP: 16.10
• TPSA: 78.11 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	964.15
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene?

The IUPAC name of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene (CID 145162383) is 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene.

What is the SMILES notation for 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene?

The canonical SMILES for 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene is C=C/C=C\C(=C)CC=C.N#Cc1c(-n2c3ccccc3c3cc(-n4c5ccccc5n5c6ccccc6nc45)ccc32)cccc1-n1c2ccccc2c2cc(-n3c4ccccc4n4c5ccccc5nc34)ccc21.

What is the InChIKey of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene?

The InChIKey is CGMSAVZRWHRACJ-SEUOEIGTSA-N. The full InChI is InChI=1S/C57H33N9.C9H12/c58-34-41-46(63-44-18-5-1-14-37(44)39-32-35(28-30-48(39)63)61-52-22-9-11-24-54(52)65-50-20-7-3-16-42(50)59-56(61)65)26-13-27-47(41)64-45-19-6-2-15-38(45)40-33-36(29-31-49(40)64)62-53-23-10-12-25-55(53)66-51-21-8-4-17-43(51)60-57(62)66;1-4-6-8-9(3)7-5-2/h1-33H;4-6,8H,1-3,7H2/b;8-6-.

What are the key properties of 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene?

2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene has a molecular weight of 964.15 g/mol, XLogP of 16.10, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)carbazol-9-yl]benzonitrile;(3Z)-5-methylideneocta-1,3,7-triene is sourced from PubChem (CID 145162383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).