9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole

C48H31N3S — CID 146183218

About 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole

9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole (PubChem CID 146183218) has the molecular formula C48H31N3S and a molecular weight of 681.86 g/mol. Its IUPAC name is 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
• PubChem CID: 146183218
• Molecular Formula: C48H31N3S
• Molecular Weight: 681.86 g/mol
• Exact Mass: 681.22
• IUPAC Name: 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole
• SMILES: c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6s5)cc4)nc(-c4ccccc4-n4c5ccccc5c5ccccc54)n3)c2)cc1
• InChI: InChI=1S/C48H31N3S/c1-2-13-32(14-3-1)35-16-12-17-36(29-35)42-31-41(33-25-27-34(28-26-33)47-30-37-15-4-11-24-46(37)52-47)49-48(50-42)40-20-7-10-23-45(40)51-43-21-8-5-18-38(43)39-19-6-9-22-44(39)51/h1-31H
• InChIKey: JYDOQPLNUGJTPA-UHFFFAOYSA-N
• XLogP: 13.12
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.86
LogP ≤ 5	13.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

The IUPAC name of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole (CID 146183218) is 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole.

What is the SMILES notation for 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

The canonical SMILES for 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole is c1ccc(-c2cccc(-c3cc(-c4ccc(-c5cc6ccccc6s5)cc4)nc(-c4ccccc4-n4c5ccccc5c5ccccc54)n3)c2)cc1.

What is the InChIKey of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

The InChIKey is JYDOQPLNUGJTPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3S/c1-2-13-32(14-3-1)35-16-12-17-36(29-35)42-31-41(33-25-27-34(28-26-33)47-30-37-15-4-11-24-46(37)52-47)49-48(50-42)40-20-7-10-23-45(40)51-43-21-8-5-18-38(43)39-19-6-9-22-44(39)51/h1-31H.

What are the key properties of 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole?

9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole has a molecular weight of 681.86 g/mol, XLogP of 13.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[4-(1-benzothiophen-2-yl)phenyl]-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole is sourced from PubChem (CID 146183218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).