1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine

C70H53N3 — CID 88873379

About 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine

1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine (PubChem CID 88873379) has the molecular formula C70H53N3 and a molecular weight of 936.21 g/mol. Its IUPAC name is 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine
• PubChem CID: 88873379
• Molecular Formula: C70H53N3
• Molecular Weight: 936.21 g/mol
• Exact Mass: 935.42
• IUPAC Name: 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine
• SMILES: Cc1cc(C)cc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5c(c4)c4c6ccccc6c6ccccc6c4n5-c4ccccc4)c4ccccc34)cc(N(c3ccccc3)c3cc(C)cc(C)c3)c2)c1
• InChI: InChI=1S/C70H53N3/c1-46-36-47(2)39-55(38-46)71(52-20-8-5-9-21-52)57-42-51(43-58(45-57)72(53-22-10-6-11-23-53)56-40-48(3)37-49(4)41-56)60-34-33-59(61-26-14-15-27-62(60)61)50-32-35-68-67(44-50)69-65-30-18-16-28-63(65)64-29-17-19-31-66(64)70(69)73(68)54-24-12-7-13-25-54/h5-45H,1-4H3
• InChIKey: MBPFBFZMWATIFY-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.21
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine?

The IUPAC name of 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine (CID 88873379) is 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine.

What is the SMILES notation for 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine?

The canonical SMILES for 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine is Cc1cc(C)cc(N(c2ccccc2)c2cc(-c3ccc(-c4ccc5c(c4)c4c6ccccc6c6ccccc6c4n5-c4ccccc4)c4ccccc34)cc(N(c3ccccc3)c3cc(C)cc(C)c3)c2)c1.

What is the InChIKey of 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine?

The InChIKey is MBPFBFZMWATIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H53N3/c1-46-36-47(2)39-55(38-46)71(52-20-8-5-9-21-52)57-42-51(43-58(45-57)72(53-22-10-6-11-23-53)56-40-48(3)37-49(4)41-56)60-34-33-59(61-26-14-15-27-62(60)61)50-32-35-68-67(44-50)69-65-30-18-16-28-63(65)64-29-17-19-31-66(64)70(69)73(68)54-24-12-7-13-25-54/h5-45H,1-4H3.

What are the key properties of 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine?

1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine has a molecular weight of 936.21 g/mol, XLogP of 19.75, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis(3,5-dimethylphenyl)-1-N,3-N-diphenyl-5-[4-(21-phenyl-21-azapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)naphthalen-1-yl]benzene-1,3-diamine is sourced from PubChem (CID 88873379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).