2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole

C54H33N3S — CID 148524117

About 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole

2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole (PubChem CID 148524117) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole.

Molecular Properties

• Compound Name: 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole
• PubChem CID: 148524117
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole
• SMILES: c1cc(-c2ccc3nc(-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)c4ccc5ccccc5c4c3c2)cc(-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C54H33N3S/c1-2-13-42-36(10-1)28-30-45-52(42)46-33-40(39-11-9-12-41(32-39)57-49-17-6-3-14-43(49)44-15-4-7-18-50(44)57)29-31-47(46)55-53(45)37-24-20-34(21-25-37)35-22-26-38(27-23-35)54-56-48-16-5-8-19-51(48)58-54/h1-33H
• InChIKey: MOZLDZPEARBPMB-UHFFFAOYSA-N
• XLogP: 14.92
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.95
LogP ≤ 5	14.92
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 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole?

The IUPAC name of 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole (CID 148524117) is 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole.

What is the SMILES notation for 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole?

The canonical SMILES for 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole is c1cc(-c2ccc3nc(-c4ccc(-c5ccc(-c6nc7ccccc7s6)cc5)cc4)c4ccc5ccccc5c4c3c2)cc(-n2c3ccccc3c3ccccc32)c1.

What is the InChIKey of 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole?

The InChIKey is MOZLDZPEARBPMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3S/c1-2-13-42-36(10-1)28-30-45-52(42)46-33-40(39-11-9-12-41(32-39)57-49-17-6-3-14-43(49)44-15-4-7-18-50(44)57)29-31-47(46)55-53(45)37-24-20-34(21-25-37)35-22-26-38(27-23-35)54-56-48-16-5-8-19-51(48)58-54/h1-33H.

What are the key properties of 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole?

2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole has a molecular weight of 755.95 g/mol, XLogP of 14.92, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[2-(3-carbazol-9-ylphenyl)benzo[k]phenanthridin-6-yl]phenyl]phenyl]-1,3-benzothiazole is sourced from PubChem (CID 148524117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).