4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C51H31N7 — CID 139484220

IUPAC4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ncc4c5ccccc5c5cnc(-c6cccc(-n7c8ccccc8n8c9ccccc9nc78)c6)nc5c4n3)c2)cc1
InChIInChI=1S/C51H31N7/c1-3-14-32(15-4-1)35-26-36(33-16-5-2-6-17-33)28-37(27-35)50-53-31-42-40-21-8-7-20-39(40)41-30-52-49(55-47(41)48(42)56-50)34-18-13-19-38(29-34)57-45-24-11-12-25-46(45)58-44-23-10-9-22-43(44)54-51(57)58/h1-31H
InChIKeyFXGCTOXTRRKHQH-UHFFFAOYSA-N
MW741.86 g/mol
LogP12.14
Rot. Bonds5

About 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 139484220) has the molecular formula C51H31N7 and a molecular weight of 741.86 g/mol. Its IUPAC name is 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

Compound Name4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
PubChem CID139484220
Molecular FormulaC51H31N7
Molecular Weight741.86 g/mol
Exact Mass741.26
IUPAC Name4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3ncc4c5ccccc5c5cnc(-c6cccc(-n7c8ccccc8n8c9ccccc9nc78)c6)nc5c4n3)c2)cc1
InChIInChI=1S/C51H31N7/c1-3-14-32(15-4-1)35-26-36(33-16-5-2-6-17-33)28-37(27-35)50-53-31-42-40-21-8-7-20-39(40)41-30-52-49(55-47(41)48(42)56-50)34-18-13-19-38(29-34)57-45-24-11-12-25-46(45)58-44-23-10-9-22-43(44)54-51(57)58/h1-31H
InChIKeyFXGCTOXTRRKHQH-UHFFFAOYSA-N
XLogP12.14
TPSA73.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene with MolForge

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Related Compounds

4-(3-carbazol-9-ylphenyl)-17-[3-(4-phenylphenyl)phenyl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484320
4-(benzimidazolo[1,2-a]benzimidazol-5-yl)-17-[7-[6-(17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaen-4-yl)benzimidazolo[1,2-a]benzimidazol-3-yl]naphthalen-2-yl]-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484281
4,17-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
CID 139484173
2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole;2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-[3-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole;5-phenyl-2-(6-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)benzimidazolo[1,2-a]benzimidazole;9-phenyl-2-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-5-(4-phenylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 159288172
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
bis[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-diphenylsilane
CID 153462912
2-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]phenanthro[9,10-d]pyrimidine
CID 121433906
5-[3-(6-carbazol-9-yl-2-pyridinyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 140932542
5-(2-phenylpyrimidin-5-yl)-2-[5-(2-phenylpyrimidin-5-yl)benzimidazolo[1,2-a]benzimidazol-2-yl]benzimidazolo[1,2-a]benzimidazole
CID 140948081
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]quinazolin-5-one
CID 171448039
2-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]phenol
CID 121420257
5-[3-[2-(benzimidazolo[1,2-a]benzimidazol-5-yl)-3-phenylcarbazol-9-yl]phenyl]benzimidazolo[1,2-a]benzimidazole
CID 169077515

Frequently Asked Questions

What is the IUPAC name of 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The IUPAC name of 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 139484220) is 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.
What is the SMILES notation for 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The canonical SMILES for 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1ccc(-c2cc(-c3ccccc3)cc(-c3ncc4c5ccccc5c5cnc(-c6cccc(-n7c8ccccc8n8c9ccccc9nc78)c6)nc5c4n3)c2)cc1.
What is the InChIKey of 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
The InChIKey is FXGCTOXTRRKHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N7/c1-3-14-32(15-4-1)35-26-36(33-16-5-2-6-17-33)28-37(27-35)50-53-31-42-40-21-8-7-20-39(40)41-30-52-49(55-47(41)48(42)56-50)34-18-13-19-38(29-34)57-45-24-11-12-25-46(45)58-44-23-10-9-22-43(44)54-51(57)58/h1-31H.
What are the key properties of 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?
4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 741.86 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(benzimidazolo[1,2-a]benzimidazol-5-yl)phenyl]-17-(3,5-diphenylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 139484220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).