2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile

C70H47N7 — CID 155178330

IUPAC2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile
SMILESC=C/C=C\C=C(/C)n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccc6nc7n(-c8ccccc8)c8ccc(-c9ccccc9)cc8n7c6c5)c4C#N)ccc3nc12
InChIInChI=1S/C70H47N7/c1-3-4-10-21-46(2)74-61-38-34-51(47-22-11-5-12-23-47)40-65(61)76-63-42-53(32-36-59(63)72-69(74)76)67-56(49-26-15-7-16-27-49)44-57(50-28-17-8-18-29-50)68(58(67)45-71)54-33-37-60-64(43-54)77-66-41-52(48-24-13-6-14-25-48)35-39-62(66)75(70(77)73-60)55-30-19-9-20-31-55/h3-44H,1H2,2H3/b10-4-,46-21+
InChIKeyOUEYGGCBGPBGKN-CDKMVXAISA-N
MW986.20 g/mol
LogP17.66
Rot. Bonds10

About 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile

2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile (PubChem CID 155178330) has the molecular formula C70H47N7 and a molecular weight of 986.20 g/mol. Its IUPAC name is 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile.

Molecular Properties

Compound Name2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile
PubChem CID155178330
Molecular FormulaC70H47N7
Molecular Weight986.20 g/mol
Exact Mass985.39
IUPAC Name2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile
SMILESC=C/C=C\C=C(/C)n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccc6nc7n(-c8ccccc8)c8ccc(-c9ccccc9)cc8n7c6c5)c4C#N)ccc3nc12
InChIInChI=1S/C70H47N7/c1-3-4-10-21-46(2)74-61-38-34-51(47-22-11-5-12-23-47)40-65(61)76-63-42-53(32-36-59(63)72-69(74)76)67-56(49-26-15-7-16-27-49)44-57(50-28-17-8-18-29-50)68(58(67)45-71)54-33-37-60-64(43-54)77-66-41-52(48-24-13-6-14-25-48)35-39-62(66)75(70(77)73-60)55-30-19-9-20-31-55/h3-44H,1H2,2H3/b10-4-,46-21+
InChIKeyOUEYGGCBGPBGKN-CDKMVXAISA-N
XLogP17.66
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500986.20
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile?
The IUPAC name of 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile (CID 155178330) is 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile.
What is the SMILES notation for 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile?
The canonical SMILES for 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile is C=C/C=C\C=C(/C)n1c2ccc(-c3ccccc3)cc2n2c3cc(-c4c(-c5ccccc5)cc(-c5ccccc5)c(-c5ccc6nc7n(-c8ccccc8)c8ccc(-c9ccccc9)cc8n7c6c5)c4C#N)ccc3nc12.
What is the InChIKey of 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile?
The InChIKey is OUEYGGCBGPBGKN-CDKMVXAISA-N. The full InChI is InChI=1S/C70H47N7/c1-3-4-10-21-46(2)74-61-38-34-51(47-22-11-5-12-23-47)40-65(61)76-63-42-53(32-36-59(63)72-69(74)76)67-56(49-26-15-7-16-27-49)44-57(50-28-17-8-18-29-50)68(58(67)45-71)54-33-37-60-64(43-54)77-66-41-52(48-24-13-6-14-25-48)35-39-62(66)75(70(77)73-60)55-30-19-9-20-31-55/h3-44H,1H2,2H3/b10-4-,46-21+.
What are the key properties of 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile?
2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile has a molecular weight of 986.20 g/mol, XLogP of 17.66, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-diphenylbenzimidazolo[1,2-a]benzimidazol-9-yl)-6-[5-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-2-phenylbenzimidazolo[1,2-a]benzimidazol-9-yl]-3,5-diphenylbenzonitrile is sourced from PubChem (CID 155178330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).