1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

C68H45N3S — CID 162770456

About 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (PubChem CID 162770456) has the molecular formula C68H45N3S and a molecular weight of 936.20 g/mol. Its IUPAC name is 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
• PubChem CID: 162770456
• Molecular Formula: C68H45N3S
• Molecular Weight: 936.20 g/mol
• Exact Mass: 935.33
• IUPAC Name: 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1
• InChI: InChI=1S/C68H45N3S/c1-4-20-49(21-5-1)69(52-37-35-46(36-38-52)57-31-18-32-63-62-30-15-17-34-67(62)72-68(57)63)54-41-48(64-43-47-19-10-11-26-56(47)58-27-12-13-28-59(58)64)42-55(44-54)70(50-22-6-2-7-23-50)53-39-40-61-60-29-14-16-33-65(60)71(66(61)45-53)51-24-8-3-9-25-51/h1-45H
• InChIKey: KMTRKSLYSGLPTH-UHFFFAOYSA-N
• XLogP: 19.73
• TPSA: 11.41 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.20
LogP ≤ 5	19.73
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 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (CID 162770456) is 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is c1ccc(N(c2ccc(-c3cccc4c3sc3ccccc34)cc2)c2cc(-c3cc4ccccc4c4ccccc34)cc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)cc1.

What is the InChIKey of 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

The InChIKey is KMTRKSLYSGLPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45N3S/c1-4-20-49(21-5-1)69(52-37-35-46(36-38-52)57-31-18-32-63-62-30-15-17-34-67(62)72-68(57)63)54-41-48(64-43-47-19-10-11-26-56(47)58-27-12-13-28-59(58)64)42-55(44-54)70(50-22-6-2-7-23-50)53-39-40-61-60-29-14-16-33-65(60)71(66(61)45-53)51-24-8-3-9-25-51/h1-45H.

What are the key properties of 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine has a molecular weight of 936.20 g/mol, XLogP of 19.73, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-dibenzothiophen-4-ylphenyl)-5-phenanthren-9-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 162770456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).