9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol

C52H32N4S — CID 131998699

About 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol

9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol (PubChem CID 131998699) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol.

Molecular Properties

• Compound Name: 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol
• PubChem CID: 131998699
• Molecular Formula: C52H32N4S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.23
• IUPAC Name: 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol
• SMILES: Sc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)ccc1n2-c1ccccc1
• InChI: InChI=1S/C52H32N4S/c57-38-23-28-46-43(31-38)42-29-35(21-25-45(42)55(46)37-15-5-2-6-16-37)36-22-26-47-44(30-36)49-39-17-9-7-11-32(39)20-27-48(49)56(47)52-53-50(34-13-3-1-4-14-34)41-24-19-33-12-8-10-18-40(33)51(41)54-52/h1-31,57H
• InChIKey: IGJHZQCRYSRTIU-UHFFFAOYSA-N
• XLogP: 13.75
• TPSA: 35.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	13.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol?

The IUPAC name of 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol (CID 131998699) is 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol.

What is the SMILES notation for 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol?

The canonical SMILES for 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol is Sc1ccc2c(c1)c1cc(-c3ccc4c(c3)c3c5ccccc5ccc3n4-c3nc(-c4ccccc4)c4ccc5ccccc5c4n3)ccc1n2-c1ccccc1.

What is the InChIKey of 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol?

The InChIKey is IGJHZQCRYSRTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c57-38-23-28-46-43(31-38)42-29-35(21-25-45(42)55(46)37-15-5-2-6-16-37)36-22-26-47-44(30-36)49-39-17-9-7-11-32(39)20-27-48(49)56(47)52-53-50(34-13-3-1-4-14-34)41-24-19-33-12-8-10-18-40(33)51(41)54-52/h1-31,57H.

What are the key properties of 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol?

9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol has a molecular weight of 744.92 g/mol, XLogP of 13.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-phenyl-6-[7-(4-phenylbenzo[h]quinazolin-2-yl)benzo[c]carbazol-10-yl]carbazole-3-thiol is sourced from PubChem (CID 131998699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).