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

C70H38N14 — CID 139484281

About 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

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 (PubChem CID 139484281) has the molecular formula C70H38N14 and a molecular weight of 1075.17 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139484281
• Molecular Formula: C70H38N14
• Molecular Weight: 1075.17 g/mol
• Exact Mass: 1074.34
• IUPAC Name: 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
• SMILES: c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6n6c7ccc(-c8ccc9ccc(-c%10ncc%11c%12ccccc%12c%12cnc(-n%13c%14ccccc%14n%14c%15ccccc%15nc%13%14)nc%12c%11n%10)cc9c8)cc7nc56)nc4c3n2)cc1
• InChI: InChI=1S/C70H38N14/c1-2-14-40(15-3-1)65-71-35-49-45-16-4-6-18-47(45)51-37-74-68(79-63(51)61(49)77-65)84-60-25-13-11-23-58(60)82-56-31-30-42(34-54(56)76-70(82)84)41-28-26-39-27-29-43(33-44(39)32-41)66-72-36-50-46-17-5-7-19-48(46)52-38-73-67(80-64(52)62(50)78-66)83-59-24-12-10-22-57(59)81-55-21-9-8-20-53(55)75-69(81)83/h1-38H
• InChIKey: HLAGWVVIQXJIAH-UHFFFAOYSA-N
• XLogP: 15.41
• TPSA: 147.58 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.17
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc(-c2ncc3c4ccccc4c4cnc(-n5c6ccccc6n6c7ccc(-c8ccc9ccc(-c%10ncc%11c%12ccccc%12c%12cnc(-n%13c%14ccccc%14n%14c%15ccccc%15nc%13%14)nc%12c%11n%10)cc9c8)cc7nc56)nc4c3n2)cc1.

What is the InChIKey of 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?

The InChIKey is HLAGWVVIQXJIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H38N14/c1-2-14-40(15-3-1)65-71-35-49-45-16-4-6-18-47(45)51-37-74-68(79-63(51)61(49)77-65)84-60-25-13-11-23-58(60)82-56-31-30-42(34-54(56)76-70(82)84)41-28-26-39-27-29-43(33-44(39)32-41)66-72-36-50-46-17-5-7-19-48(46)52-38-73-67(80-64(52)62(50)78-66)83-59-24-12-10-22-57(59)81-55-21-9-8-20-53(55)75-69(81)83/h1-38H.

What are the key properties of 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?

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 has a molecular weight of 1075.17 g/mol, XLogP of 15.41, 5 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139484281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).