13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

C51H45N5 — CID 165384688

About 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene

13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (PubChem CID 165384688) has the molecular formula C51H45N5 and a molecular weight of 727.96 g/mol. Its IUPAC name is 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

Molecular Properties

• Compound Name: 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• PubChem CID: 165384688
• Molecular Formula: C51H45N5
• Molecular Weight: 727.96 g/mol
• Exact Mass: 727.37
• IUPAC Name: 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
• SMILES: CN1CN(c2cc(C(C)(C)C)cc(C3(c4ccccc4)c4cc(N5CN(C)c6ccccc65)ccc4-n4c5ccccc5c5cccc3c54)c2)c2ccccc21
• InChI: InChI=1S/C51H45N5/c1-50(2,3)35-28-36(30-38(29-35)55-33-53(5)46-23-12-14-25-48(46)55)51(34-16-7-6-8-17-34)41-20-15-19-40-39-18-9-10-21-43(39)56(49(40)41)44-27-26-37(31-42(44)51)54-32-52(4)45-22-11-13-24-47(45)54/h6-31H,32-33H2,1-5H3
• InChIKey: GICRZDMWVUUGRY-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.96
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The IUPAC name of 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene (CID 165384688) is 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene.

What is the SMILES notation for 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The canonical SMILES for 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is CN1CN(c2cc(C(C)(C)C)cc(C3(c4ccccc4)c4cc(N5CN(C)c6ccccc65)ccc4-n4c5ccccc5c5cccc3c54)c2)c2ccccc21.

What is the InChIKey of 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

The InChIKey is GICRZDMWVUUGRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H45N5/c1-50(2,3)35-28-36(30-38(29-35)55-33-53(5)46-23-12-14-25-48(46)55)51(34-16-7-6-8-17-34)41-20-15-19-40-39-18-9-10-21-43(39)56(49(40)41)44-27-26-37(31-42(44)51)54-32-52(4)45-22-11-13-24-47(45)54/h6-31H,32-33H2,1-5H3.

What are the key properties of 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene?

13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene has a molecular weight of 727.96 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-1-yl)phenyl]-16-(3-methyl-2H-benzimidazol-1-yl)-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene is sourced from PubChem (CID 165384688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).