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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine

C56H38N2O — CID 170779603

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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 170779603) has the molecular formula C56H38N2O and a molecular weight of 754.93 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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
• PubChem CID: 170779603
• Molecular Formula: C56H38N2O
• Molecular Weight: 754.93 g/mol
• Exact Mass: 754.30
• 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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(-c2ccccc2-c2ccccc2N(c2ccccc2)c2cccc(N(c3ccccc3)c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c2)cc1
• InChI: InChI=1S/C56H38N2O/c1-4-17-39(18-5-1)47-25-10-11-26-48(47)49-27-12-14-29-54(49)58(43-21-8-3-9-22-43)45-24-16-23-44(36-45)57(42-19-6-2-7-20-42)46-34-33-40-31-32-41-35-56-53(38-52(41)51(40)37-46)50-28-13-15-30-55(50)59-56/h1-38H
• InChIKey: MYXPOYFGGMNNHV-UHFFFAOYSA-N
• XLogP: 16.17
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.93
LogP ≤ 5	16.17
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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine (CID 170779603) 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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine is c1ccc(-c2ccccc2-c2ccccc2N(c2ccccc2)c2cccc(N(c3ccccc3)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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The InChIKey is MYXPOYFGGMNNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2O/c1-4-17-39(18-5-1)47-25-10-11-26-48(47)49-27-12-14-29-54(49)58(43-21-8-3-9-22-43)45-24-16-23-44(36-45)57(42-19-6-2-7-20-42)46-34-33-40-31-32-41-35-56-53(38-52(41)51(40)37-46)50-28-13-15-30-55(50)59-56/h1-38H.

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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 754.93 g/mol, XLogP of 16.17, 8 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)-1-N,3-N-diphenyl-3-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 170779603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).