3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole

C58H37N3OS — CID 166737676

About 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole

3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole (PubChem CID 166737676) has the molecular formula C58H37N3OS and a molecular weight of 824.02 g/mol. Its IUPAC name is 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole.

Molecular Properties

• Compound Name: 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole
• PubChem CID: 166737676
• Molecular Formula: C58H37N3OS
• Molecular Weight: 824.02 g/mol
• Exact Mass: 823.27
• IUPAC Name: 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole
• SMILES: C1=C(c2ccc3oc4ccccc4c3c2)NC(c2cccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6ccccc6)c5)cc4c23)N=C1c1ccccc1
• InChI: InChI=1S/C58H37N3OS/c1-3-13-36(14-4-1)38-17-11-18-42(31-38)61-51-22-9-7-19-43(51)46-32-39(25-28-52(46)61)40-27-30-55-48(33-40)57-45(21-12-24-56(57)63-55)58-59-49(37-15-5-2-6-16-37)35-50(60-58)41-26-29-54-47(34-41)44-20-8-10-23-53(44)62-54/h1-35,58,60H
• InChIKey: FTFLWLYSZRCRGK-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 42.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.02
LogP ≤ 5	15.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole?

The IUPAC name of 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole (CID 166737676) is 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole.

What is the SMILES notation for 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole?

The canonical SMILES for 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole is C1=C(c2ccc3oc4ccccc4c3c2)NC(c2cccc3sc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5cccc(-c6ccccc6)c5)cc4c23)N=C1c1ccccc1.

What is the InChIKey of 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole?

The InChIKey is FTFLWLYSZRCRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3OS/c1-3-13-36(14-4-1)38-17-11-18-42(31-38)61-51-22-9-7-19-43(51)46-32-39(25-28-52(46)61)40-27-30-55-48(33-40)57-45(21-12-24-56(57)63-55)58-59-49(37-15-5-2-6-16-37)35-50(60-58)41-26-29-54-47(34-41)44-20-8-10-23-53(44)62-54/h1-35,58,60H.

What are the key properties of 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole?

3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole has a molecular weight of 824.02 g/mol, XLogP of 15.52, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[9-(6-dibenzofuran-2-yl-4-phenyl-1,2-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-9-(3-phenylphenyl)carbazole is sourced from PubChem (CID 166737676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).