N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine

C69H54N6 — CID 170668702

About N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine

N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine (PubChem CID 170668702) has the molecular formula C69H54N6 and a molecular weight of 977.29 g/mol. Its IUPAC name is N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine.

Molecular Properties

• Compound Name: N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine
• PubChem CID: 170668702
• Molecular Formula: C69H54N6
• Molecular Weight: 977.29 g/mol
• Exact Mass: 976.50
• IUPAC Name: N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccncc4-c4ccccc4-5)c3)c3ccccc32)c([2H])c1[2H]
• InChI: InChI=1S/C69H54N6/c1-69(2,3)52-37-40-71-67(43-52)75-63-38-39-70-46-62(63)60-30-17-16-29-59(60)61-36-35-54(45-66(61)75)74(53-27-14-7-15-28-53)56-42-51(48-21-8-4-9-22-48)41-55(44-56)72-47-73(65-34-19-18-33-64(65)72)68-57(49-23-10-5-11-24-49)31-20-32-58(68)50-25-12-6-13-26-50/h4-46H,47H2,1-3H3/i5D,6D,10D,11D,12D,13D,23D,24D,25D,26D
• InChIKey: KGVMBFLBUJMRGP-RMIQASRQSA-N
• XLogP: 18.61
• TPSA: 38.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.29
LogP ≤ 5	18.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine?

The IUPAC name of N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine (CID 170668702) is N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine.

What is the SMILES notation for N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine?

The canonical SMILES for N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2CN(c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C(C)(C)C)ccn4)c4ccncc4-c4ccccc4-5)c3)c3ccccc32)c([2H])c1[2H].

What is the InChIKey of N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine?

The InChIKey is KGVMBFLBUJMRGP-RMIQASRQSA-N. The full InChI is InChI=1S/C69H54N6/c1-69(2,3)52-37-40-71-67(43-52)75-63-38-39-70-46-62(63)60-30-17-16-29-59(60)61-36-35-54(45-66(61)75)74(53-27-14-7-15-28-53)56-42-51(48-21-8-4-9-22-48)41-55(44-56)72-47-73(65-34-19-18-33-64(65)72)68-57(49-23-10-5-11-24-49)31-20-32-58(68)50-25-12-6-13-26-50/h4-46H,47H2,1-3H3/i5D,6D,10D,11D,12D,13D,23D,24D,25D,26D.

What are the key properties of N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine?

N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine has a molecular weight of 977.29 g/mol, XLogP of 18.61, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-1-yl]-5-phenylphenyl]-14-(4-tert-butyl-2-pyridinyl)-N-phenyl-10,14-diazatetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaen-17-amine is sourced from PubChem (CID 170668702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).