13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

C40H24N6O — CID 154646637

About 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (PubChem CID 154646637) has the molecular formula C40H24N6O and a molecular weight of 604.67 g/mol. Its IUPAC name is 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• PubChem CID: 154646637
• Molecular Formula: C40H24N6O
• Molecular Weight: 604.67 g/mol
• Exact Mass: 604.20
• IUPAC Name: 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• SMILES: c1ccc(-n2c3ccc(-c4ccc5c(c4)n(-c4ccccc4)c4nc6oc7ccccc7c6n54)cc3n3c4ccccc4nc23)cc1
• InChI: InChI=1S/C40H24N6O/c1-3-11-27(12-4-1)43-32-21-19-26(24-35(32)45-31-17-9-8-16-30(31)41-39(43)45)25-20-22-33-34(23-25)44(28-13-5-2-6-14-28)40-42-38-37(46(33)40)29-15-7-10-18-36(29)47-38/h1-24H
• InChIKey: DOKMKNSROLYXRR-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 57.60 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.67
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The IUPAC name of 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (CID 154646637) is 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

What is the SMILES notation for 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The canonical SMILES for 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is c1ccc(-n2c3ccc(-c4ccc5c(c4)n(-c4ccccc4)c4nc6oc7ccccc7c6n54)cc3n3c4ccccc4nc23)cc1.

What is the InChIKey of 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The InChIKey is DOKMKNSROLYXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O/c1-3-11-27(12-4-1)43-32-21-19-26(24-35(32)45-31-17-9-8-16-30(31)41-39(43)45)25-20-22-33-34(23-25)44(28-13-5-2-6-14-28)40-42-38-37(46(33)40)29-15-7-10-18-36(29)47-38/h1-24H.

What are the key properties of 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene has a molecular weight of 604.67 g/mol, XLogP of 9.59, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is sourced from PubChem (CID 154646637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).