1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

C68H43N3OS — CID 122634118

About 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine

1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (PubChem CID 122634118) has the molecular formula C68H43N3OS and a molecular weight of 950.18 g/mol. Its IUPAC name is 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.

Molecular Properties

• Compound Name: 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
• PubChem CID: 122634118
• Molecular Formula: C68H43N3OS
• Molecular Weight: 950.18 g/mol
• Exact Mass: 949.31
• IUPAC Name: 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine
• SMILES: c1ccc(N(c2cc(-c3cc4c5ccccc5sc4c4ccc5ccccc5c34)cc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c2ccc3oc4ccccc4c3c2)cc1
• InChI: InChI=1S/C68H43N3OS/c1-4-19-46(20-5-1)69(49-34-37-65-60(41-49)56-27-13-16-30-64(56)72-65)51-38-45(59-43-61-57-28-14-17-31-66(57)73-68(61)58-35-32-44-18-10-11-25-53(44)67(58)59)39-52(40-51)70(47-21-6-2-7-22-47)50-33-36-55-54-26-12-15-29-62(54)71(63(55)42-50)48-23-8-3-9-24-48/h1-43H
• InChIKey: POQIDOLUAPCKQW-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 24.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.18
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

The IUPAC name of 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine (CID 122634118) is 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine.

What is the SMILES notation for 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

The canonical SMILES for 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is c1ccc(N(c2cc(-c3cc4c5ccccc5sc4c4ccc5ccccc5c34)cc(N(c3ccccc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)c2)c2ccc3oc4ccccc4c3c2)cc1.

What is the InChIKey of 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

The InChIKey is POQIDOLUAPCKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3OS/c1-4-19-46(20-5-1)69(49-34-37-65-60(41-49)56-27-13-16-30-64(56)72-65)51-38-45(59-43-61-57-28-14-17-31-66(57)73-68(61)58-35-32-44-18-10-11-25-53(44)67(58)59)39-52(40-51)70(47-21-6-2-7-22-47)50-33-36-55-54-26-12-15-29-62(54)71(63(55)42-50)48-23-8-3-9-24-48/h1-43H.

What are the key properties of 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine?

1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine has a molecular weight of 950.18 g/mol, XLogP of 19.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-dibenzofuran-2-yl-5-phenanthro[1,2-b][1]benzothiol-5-yl-1-N,3-N-diphenyl-3-N-(9-phenylcarbazol-2-yl)benzene-1,3-diamine is sourced from PubChem (CID 122634118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).