2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole

C54H33N3S — CID 163842912

About 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole

2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole (PubChem CID 163842912) has the molecular formula C54H33N3S and a molecular weight of 755.95 g/mol. Its IUPAC name is 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole
• PubChem CID: 163842912
• Molecular Formula: C54H33N3S
• Molecular Weight: 755.95 g/mol
• Exact Mass: 755.24
• IUPAC Name: 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2cccc(-c3nc(-c4cccc(-n5c6ccccc6c6ccc(-c7cccc8c7sc7c9ccccc9ccc87)cc65)c4)nc4ccccc34)c2)cc1
• InChI: InChI=1S/C54H33N3S/c1-2-13-34(14-3-1)36-16-10-17-38(31-36)51-47-22-6-8-25-48(47)55-54(56-51)39-18-11-19-40(32-39)57-49-26-9-7-21-43(49)44-29-28-37(33-50(44)57)42-23-12-24-45-46-30-27-35-15-4-5-20-41(35)52(46)58-53(42)45/h1-33H
• InChIKey: ONOYVBNFRHKASA-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

Frequently Asked Questions

What is the IUPAC name of 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole?

The IUPAC name of 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole (CID 163842912) is 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole.

What is the SMILES notation for 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole?

The canonical SMILES for 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole is c1ccc(-c2cccc(-c3nc(-c4cccc(-n5c6ccccc6c6ccc(-c7cccc8c7sc7c9ccccc9ccc87)cc65)c4)nc4ccccc34)c2)cc1.

What is the InChIKey of 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole?

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

What are the key properties of 2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole?

2-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole 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-naphtho[1,2-b][1]benzothiol-10-yl-9-[3-[4-(3-phenylphenyl)quinazolin-2-yl]phenyl]carbazole is sourced from PubChem (CID 163842912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).