3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

C68H46N2O — CID 162770449

About 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine

3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (PubChem CID 162770449) has the molecular formula C68H46N2O and a molecular weight of 907.13 g/mol. Its IUPAC name is 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
• PubChem CID: 162770449
• Molecular Formula: C68H46N2O
• Molecular Weight: 907.13 g/mol
• Exact Mass: 906.36
• IUPAC Name: 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine
• SMILES: c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc5oc6ccccc6c5c4)c4ccccc4-c4ccccc4)c3)cc2)cc1
• InChI: InChI=1S/C68H46N2O/c1-4-18-47(19-5-1)49-32-36-54(37-33-49)69(55-38-34-50(35-39-55)48-20-6-2-7-21-48)57-42-53(64-44-52-24-10-11-25-59(52)61-27-12-13-28-62(61)64)43-58(45-57)70(66-30-16-14-26-60(66)51-22-8-3-9-23-51)56-40-41-68-65(46-56)63-29-15-17-31-67(63)71-68/h1-46H
• InChIKey: GVZOBAJIMLLAFJ-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	907.13
LogP ≤ 5	19.50
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 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine (CID 162770449) is 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cc(-c4cc5ccccc5c5ccccc45)cc(N(c4ccc5oc6ccccc6c5c4)c4ccccc4-c4ccccc4)c3)cc2)cc1.

What is the InChIKey of 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

The InChIKey is GVZOBAJIMLLAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2O/c1-4-18-47(19-5-1)49-32-36-54(37-33-49)69(55-38-34-50(35-39-55)48-20-6-2-7-21-48)57-42-53(64-44-52-24-10-11-25-59(52)61-27-12-13-28-62(61)64)43-58(45-57)70(66-30-16-14-26-60(66)51-22-8-3-9-23-51)56-40-41-68-65(46-56)63-29-15-17-31-67(63)71-68/h1-46H.

What are the key properties of 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine?

3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine has a molecular weight of 907.13 g/mol, XLogP of 19.50, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-2-yl-5-phenanthren-9-yl-3-N-(2-phenylphenyl)-1-N,1-N-bis(4-phenylphenyl)benzene-1,3-diamine is sourced from PubChem (CID 162770449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).