1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine

C56H39N3O — CID 171416978

About 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine

1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine (PubChem CID 171416978) has the molecular formula C56H39N3O and a molecular weight of 769.95 g/mol. Its IUPAC name is 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine.

Molecular Properties

• Compound Name: 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
• PubChem CID: 171416978
• Molecular Formula: C56H39N3O
• Molecular Weight: 769.95 g/mol
• Exact Mass: 769.31
• IUPAC Name: 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3N(c3ccccc3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1
• InChI: InChI=1S/C56H39N3O/c1-5-20-40(21-6-1)57(41-22-7-2-8-23-41)44-28-19-29-45(38-44)58(42-24-9-3-10-25-42)52-33-16-17-34-53(52)59(43-26-11-4-12-27-43)46-36-37-48-47-30-13-14-31-49(47)56-55(51(48)39-46)50-32-15-18-35-54(50)60-56/h1-39H
• InChIKey: NZCAMHHEKINZHL-UHFFFAOYSA-N
• XLogP: 16.30
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.95
LogP ≤ 5	16.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine?

The IUPAC name of 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine (CID 171416978) is 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine.

What is the SMILES notation for 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine?

The canonical SMILES for 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine is c1ccc(N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccccc3N(c3ccccc3)c3ccc4c5ccccc5c5oc6ccccc6c5c4c3)c2)cc1.

What is the InChIKey of 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine?

The InChIKey is NZCAMHHEKINZHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H39N3O/c1-5-20-40(21-6-1)57(41-22-7-2-8-23-41)44-28-19-29-45(38-44)58(42-24-9-3-10-25-42)52-33-16-17-34-53(52)59(43-26-11-4-12-27-43)46-36-37-48-47-30-13-14-31-49(47)56-55(51(48)39-46)50-32-15-18-35-54(50)60-56/h1-39H.

What are the key properties of 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine?

1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine has a molecular weight of 769.95 g/mol, XLogP of 16.30, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8(13),9,11,15,17,19-decaen-11-yl)-1-N,2-N-diphenyl-2-N-[3-(N-phenylanilino)phenyl]benzene-1,2-diamine is sourced from PubChem (CID 171416978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).