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

C62H40N2O2 — CID 170779522

About 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine

3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine (PubChem CID 170779522) has the molecular formula C62H40N2O2 and a molecular weight of 845.01 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
• PubChem CID: 170779522
• Molecular Formula: C62H40N2O2
• Molecular Weight: 845.01 g/mol
• Exact Mass: 844.31
• IUPAC Name: 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine
• SMILES: c1ccc(-c2ccccc2-c2ccccc2N(c2ccccc2)c2cccc(N(c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c3ccc4oc5ccccc5c4c3)c2)cc1
• InChI: InChI=1S/C62H40N2O2/c1-3-16-41(17-4-1)49-22-7-8-23-50(49)51-24-9-12-27-58(51)64(44-18-5-2-6-19-44)46-21-15-20-45(37-46)63(48-34-35-61-56(39-48)52-25-10-13-28-59(52)65-61)47-33-32-42-30-31-43-36-62-57(40-55(43)54(42)38-47)53-26-11-14-29-60(53)66-62/h1-40H
• InChIKey: GHXZQNVNAFEYPE-UHFFFAOYSA-N
• XLogP: 18.07
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.01
LogP ≤ 5	18.07
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 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine (CID 170779522) is 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine is c1ccc(-c2ccccc2-c2ccccc2N(c2ccccc2)c2cccc(N(c3ccc4ccc5cc6oc7ccccc7c6cc5c4c3)c3ccc4oc5ccccc5c4c3)c2)cc1.

What is the InChIKey of 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

The InChIKey is GHXZQNVNAFEYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2O2/c1-3-16-41(17-4-1)49-22-7-8-23-50(49)51-24-9-12-27-58(51)64(44-18-5-2-6-19-44)46-21-15-20-45(37-46)63(48-34-35-61-56(39-48)52-25-10-13-28-59(52)65-61)47-33-32-42-30-31-43-36-62-57(40-55(43)54(42)38-47)53-26-11-14-29-60(53)66-62/h1-40H.

What are the key properties of 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine?

3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine has a molecular weight of 845.01 g/mol, XLogP of 18.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-2-yl-3-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-phenyl-1-N-[2-(2-phenylphenyl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 170779522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).