4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

C50H31N3OS — CID 166701927

About 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine

4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 166701927) has the molecular formula C50H31N3OS and a molecular weight of 721.89 g/mol. Its IUPAC name is 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 166701927
• Molecular Formula: C50H31N3OS
• Molecular Weight: 721.89 g/mol
• Exact Mass: 721.22
• IUPAC Name: 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C1=Cc2c(c(-c3ccccc3)cc3c2c2ccccc2n3-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c23)CC1
• InChI: InChI=1S/C50H31N3OS/c1-3-15-30(16-4-1)38-29-41-44(33-20-8-7-19-32(33)38)34-21-9-11-25-39(34)53(41)40-26-13-23-36-45-37(24-14-27-42(45)54-48(36)40)50-51-46(31-17-5-2-6-18-31)49-47(52-50)35-22-10-12-28-43(35)55-49/h1-6,8-18,20-29H,7,19H2
• InChIKey: PJHIKZOBSZHFMR-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.89
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine (CID 166701927) is 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is C1=Cc2c(c(-c3ccccc3)cc3c2c2ccccc2n3-c2cccc3c2oc2cccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)c23)CC1.

What is the InChIKey of 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is PJHIKZOBSZHFMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N3OS/c1-3-15-30(16-4-1)38-29-41-44(33-20-8-7-19-32(33)38)34-21-9-11-25-39(34)53(41)40-26-13-23-36-45-37(24-14-27-42(45)54-48(36)40)50-51-46(31-17-5-2-6-18-31)49-47(52-50)35-22-10-12-28-43(35)55-49/h1-6,8-18,20-29H,7,19H2.

What are the key properties of 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine?

4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 721.89 g/mol, XLogP of 13.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-phenyl-2-[6-(5-phenyl-3,4-dihydrobenzo[c]carbazol-7-yl)dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 166701927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).