3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine

C62H41N3O — CID 162465032

About 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine

3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine (PubChem CID 162465032) has the molecular formula C62H41N3O and a molecular weight of 844.03 g/mol. Its IUPAC name is 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine
• PubChem CID: 162465032
• Molecular Formula: C62H41N3O
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.32
• IUPAC Name: 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3oc3ccccc34)cc(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c2)cc1
• InChI: InChI=1S/C62H41N3O/c1-5-21-44(22-6-1)63(45-23-7-2-8-24-45)48-38-43(39-49(40-48)64(46-25-9-3-10-26-46)57-34-19-32-51-50-29-14-13-20-42(50)36-37-53(51)57)55-41-56-52-30-15-17-33-58(52)65(47-27-11-4-12-28-47)61(56)60-54-31-16-18-35-59(54)66-62(55)60/h1-41H
• InChIKey: PBUDFDOLVATEDH-UHFFFAOYSA-N
• XLogP: 17.60
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	17.60
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-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine?

The IUPAC name of 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine (CID 162465032) is 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine.

What is the SMILES notation for 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine?

The canonical SMILES for 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3cc4c5ccccc5n(-c5ccccc5)c4c4c3oc3ccccc34)cc(N(c3ccccc3)c3cccc4c3ccc3ccccc34)c2)cc1.

What is the InChIKey of 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine?

The InChIKey is PBUDFDOLVATEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41N3O/c1-5-21-44(22-6-1)63(45-23-7-2-8-24-45)48-38-43(39-49(40-48)64(46-25-9-3-10-26-46)57-34-19-32-51-50-29-14-13-20-42(50)36-37-53(51)57)55-41-56-52-30-15-17-33-58(52)65(47-27-11-4-12-28-47)61(56)60-54-31-16-18-35-59(54)66-62(55)60/h1-41H.

What are the key properties of 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine?

3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine has a molecular weight of 844.03 g/mol, XLogP of 17.60, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-phenanthren-1-yl-1-N,1-N,3-N-triphenyl-5-(12-phenyl-[1]benzofuro[3,2-a]carbazol-6-yl)benzene-1,3-diamine is sourced from PubChem (CID 162465032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).