7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole

C56H41N3S — CID 145238301

About 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole

7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole (PubChem CID 145238301) has the molecular formula C56H41N3S and a molecular weight of 788.03 g/mol. Its IUPAC name is 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole
• PubChem CID: 145238301
• Molecular Formula: C56H41N3S
• Molecular Weight: 788.03 g/mol
• Exact Mass: 787.30
• IUPAC Name: 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole
• SMILES: CC1C(c2ccccc2)=NC(c2cc(-n3c4cc(-c5ccccc5)ccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)cc3c2sc2ccccc23)=NC1c1ccccc1
• InChI: InChI=1S/C56H41N3S/c1-34-52(36-19-9-5-10-20-36)57-55(58-53(34)37-21-11-6-12-22-37)46-31-39(30-45-42-24-14-16-26-51(42)60-54(45)46)59-49-29-38(35-17-7-4-8-18-35)27-28-41(49)44-32-43-40-23-13-15-25-47(40)56(2,3)48(43)33-50(44)59/h4-34,52H,1-3H3
• InChIKey: OBULZMFJAJLDKF-UHFFFAOYSA-N
• XLogP: 14.75
• TPSA: 29.65 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.03
LogP ≤ 5	14.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole?

The IUPAC name of 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole (CID 145238301) is 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole.

What is the SMILES notation for 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole?

The canonical SMILES for 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole is CC1C(c2ccccc2)=NC(c2cc(-n3c4cc(-c5ccccc5)ccc4c4cc5c(cc43)C(C)(C)c3ccccc3-5)cc3c2sc2ccccc23)=NC1c1ccccc1.

What is the InChIKey of 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole?

The InChIKey is OBULZMFJAJLDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H41N3S/c1-34-52(36-19-9-5-10-20-36)57-55(58-53(34)37-21-11-6-12-22-37)46-31-39(30-45-42-24-14-16-26-51(42)60-54(45)46)59-49-29-38(35-17-7-4-8-18-35)27-28-41(49)44-32-43-40-23-13-15-25-47(40)56(2,3)48(43)33-50(44)59/h4-34,52H,1-3H3.

What are the key properties of 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole?

7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole has a molecular weight of 788.03 g/mol, XLogP of 14.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-5-[4-(5-methyl-4,6-diphenyl-4,5-dihydropyrimidin-2-yl)dibenzothiophen-2-yl]-3-phenylindeno[2,1-b]carbazole is sourced from PubChem (CID 145238301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).