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

C40H22N10 — CID 139484173

About 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

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 (PubChem CID 139484173) has the molecular formula C40H22N10 and a molecular weight of 642.69 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139484173
• Molecular Formula: C40H22N10
• Molecular Weight: 642.69 g/mol
• Exact Mass: 642.20
• IUPAC Name: 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
• SMILES: c1ccc2c(c1)nc1n(-c3ncc4c5ccccc5c5cnc(-n6c7ccccc7n7c8ccccc8nc67)nc5c4n3)c3ccccc3n21
• InChI: InChI=1S/C40H22N10/c1-2-12-24-23(11-1)25-21-41-37(49-33-19-9-7-17-31(33)47-29-15-5-3-13-27(29)43-39(47)49)45-35(25)36-26(24)22-42-38(46-36)50-34-20-10-8-18-32(34)48-30-16-6-4-14-28(30)44-40(48)50/h1-22H
• InChIKey: NIQVOJOGKWNEPP-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 96.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.69
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is c1ccc2c(c1)nc1n(-c3ncc4c5ccccc5c5cnc(-n6c7ccccc7n7c8ccccc8nc67)nc5c4n3)c3ccccc3n21.

What is the InChIKey of 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?

The InChIKey is NIQVOJOGKWNEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N10/c1-2-12-24-23(11-1)25-21-41-37(49-33-19-9-7-17-31(33)47-29-15-5-3-13-27(29)43-39(47)49)45-35(25)36-26(24)22-42-38(46-36)50-34-20-10-8-18-32(34)48-30-16-6-4-14-28(30)44-40(48)50/h1-22H.

What are the key properties of 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?

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 has a molecular weight of 642.69 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139484173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).