N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine

C65H53N5 — CID 170668580

About N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine

N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine (PubChem CID 170668580) has the molecular formula C65H53N5 and a molecular weight of 914.24 g/mol. Its IUPAC name is N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine.

Molecular Properties

• Compound Name: N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
• PubChem CID: 170668580
• Molecular Formula: C65H53N5
• Molecular Weight: 914.24 g/mol
• Exact Mass: 913.49
• IUPAC Name: N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(N(c4ccccc4)c4ccc5c(c4)N(c4ccccn4)c4ccccc4-c4ccccc4-5)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C65H53N5/c1-45-38-57(46-22-8-5-9-23-46)64(58(39-45)47-24-10-6-11-25-47)68-44-67(60-32-18-19-33-61(60)68)51-40-48(65(2,3)4)41-52(42-51)69(49-26-12-7-13-27-49)50-35-36-56-54-29-15-14-28-53(54)55-30-16-17-31-59(55)70(62(56)43-50)63-34-20-21-37-66-63/h5-43H,44H2,1-4H3/i5D,6D,8D,9D,10D,11D,22D,23D,24D,25D
• InChIKey: GNALOKVYLUFIMG-QULQQBNYSA-N
• XLogP: 17.86
• TPSA: 25.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.24
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?

The IUPAC name of N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine (CID 170668580) is N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine.

What is the SMILES notation for N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?

The canonical SMILES for N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine is [2H]c1c([2H])c([2H])c(-c2cc(C)cc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(N(c4ccccc4)c4ccc5c(c4)N(c4ccccn4)c4ccccc4-c4ccccc4-5)cc(C(C)(C)C)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?

The InChIKey is GNALOKVYLUFIMG-QULQQBNYSA-N. The full InChI is InChI=1S/C65H53N5/c1-45-38-57(46-22-8-5-9-23-46)64(58(39-45)47-24-10-6-11-25-47)68-44-67(60-32-18-19-33-61(60)68)51-40-48(65(2,3)4)41-52(42-51)69(49-26-12-7-13-27-49)50-35-36-56-54-29-15-14-28-53(54)55-30-16-17-31-59(55)70(62(56)43-50)63-34-20-21-37-66-63/h5-43H,44H2,1-4H3/i5D,6D,8D,9D,10D,11D,22D,23D,24D,25D.

What are the key properties of N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine?

N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine has a molecular weight of 914.24 g/mol, XLogP of 17.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-tert-butyl-5-[3-[4-methyl-2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]phenyl]-N-phenyl-14-pyridin-2-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine is sourced from PubChem (CID 170668580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).