N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-11-amine

C77H68N5+ — CID 170668723

About N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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 170668723) has the molecular formula C77H68N5+ and a molecular weight of 1063.43 g/mol. Its IUPAC name is N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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: 170668723
• Molecular Formula: C77H68N5+
• Molecular Weight: 1063.43 g/mol
• Exact Mass: 1062.55
• IUPAC Name: N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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: CC(C)(C)c1cc(-[n+]2cn(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C(C)(C)c6ccccc6)ccn4)c4ccccc4-c4ccccc4-5)c3)c3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1
• InChI: InChI=1S/C77H68N5/c1-75(2,3)59-46-60(76(4,5)6)48-64(47-59)80-52-79(71-40-37-55(45-73(71)80)53-25-13-9-14-26-53)63-43-56(54-27-15-10-16-28-54)44-65(50-63)81(61-31-19-12-20-32-61)62-38-39-69-67-34-22-21-33-66(67)68-35-23-24-36-70(68)82(72(69)51-62)74-49-58(41-42-78-74)77(7,8)57-29-17-11-18-30-57/h9-52H,1-8H3/q+1
• InChIKey: YJVOQZNFCKPSLD-UHFFFAOYSA-N
• XLogP: 20.14
• TPSA: 28.18 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.43
LogP ≤ 5	20.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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 170668723) is N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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 CC(C)(C)c1cc(-[n+]2cn(-c3cc(-c4ccccc4)cc(N(c4ccccc4)c4ccc5c(c4)N(c4cc(C(C)(C)c6ccccc6)ccn4)c4ccccc4-c4ccccc4-5)c3)c3ccc(-c4ccccc4)cc32)cc(C(C)(C)C)c1.

What is the InChIKey of N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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 YJVOQZNFCKPSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H68N5/c1-75(2,3)59-46-60(76(4,5)6)48-64(47-59)80-52-79(71-40-37-55(45-73(71)80)53-25-13-9-14-26-53)63-43-56(54-27-15-10-16-28-54)44-65(50-63)81(61-31-19-12-20-32-61)62-38-39-69-67-34-22-21-33-66(67)68-35-23-24-36-70(68)82(72(69)51-62)74-49-58(41-42-78-74)77(7,8)57-29-17-11-18-30-57/h9-52H,1-8H3/q+1.

What are the key properties of N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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 1063.43 g/mol, XLogP of 20.14, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-(3,5-ditert-butylphenyl)-5-phenylbenzimidazol-3-ium-1-yl]-5-phenylphenyl]-N-phenyl-14-[4-(2-phenylpropan-2-yl)-2-pyridinyl]-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 170668723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).