1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine

C57H40N2O — CID 171607705

About 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine

1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine (PubChem CID 171607705) has the molecular formula C57H40N2O and a molecular weight of 768.96 g/mol. Its IUPAC name is 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine
• PubChem CID: 171607705
• Molecular Formula: C57H40N2O
• Molecular Weight: 768.96 g/mol
• Exact Mass: 768.31
• IUPAC Name: 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccc3CN(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1
• InChI: InChI=1S/C57H40N2O/c1-4-16-40(17-5-1)42-19-14-20-43(34-42)51-27-11-10-18-45(51)39-58(48-25-15-26-50(36-48)59(46-21-6-2-7-22-46)47-23-8-3-9-24-47)49-33-32-41-30-31-44-35-57-55(38-54(44)53(41)37-49)52-28-12-13-29-56(52)60-57/h1-38H,39H2
• InChIKey: MBPDOZQZXMCCDX-UHFFFAOYSA-N
• XLogP: 16.03
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.96
LogP ≤ 5	16.03
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-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine?

The IUPAC name of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine (CID 171607705) is 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine.

What is the SMILES notation for 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine?

The canonical SMILES for 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine is c1ccc(-c2cccc(-c3ccccc3CN(c3cccc(N(c4ccccc4)c4ccccc4)c3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1.

What is the InChIKey of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine?

The InChIKey is MBPDOZQZXMCCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40N2O/c1-4-16-40(17-5-1)42-19-14-20-43(34-42)51-27-11-10-18-45(51)39-58(48-25-15-26-50(36-48)59(46-21-6-2-7-22-46)47-23-8-3-9-24-47)49-33-32-41-30-31-44-35-57-55(38-54(44)53(41)37-49)52-28-12-13-29-56(52)60-57/h1-38H,39H2.

What are the key properties of 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine?

1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine has a molecular weight of 768.96 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16(21),17,19-decaen-19-yl)-3-N,3-N-diphenyl-1-N-[[2-(3-phenylphenyl)phenyl]methyl]benzene-1,3-diamine is sourced from PubChem (CID 171607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).