4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C51H34N4S — CID 123201340

About 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 123201340) has the molecular formula C51H34N4S and a molecular weight of 734.93 g/mol. Its IUPAC name is 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• PubChem CID: 123201340
• Molecular Formula: C51H34N4S
• Molecular Weight: 734.93 g/mol
• Exact Mass: 734.25
• IUPAC Name: 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
• SMILES: C=Cc1c(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc4c3sc3ccccc34)cc2n1-c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C51H34N4S/c1-3-43-32(2)39-27-25-37(31-46(39)54(43)38-20-14-19-35(29-38)33-15-6-4-7-16-33)36-26-28-45-42(30-36)40-21-10-12-23-44(40)55(45)51-49-48(41-22-11-13-24-47(41)56-49)52-50(53-51)34-17-8-5-9-18-34/h3-31H,1H2,2H3
• InChIKey: BSMFJZUOVZBJTP-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.93
LogP ≤ 5	13.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The IUPAC name of 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 123201340) is 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

What is the SMILES notation for 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The canonical SMILES for 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is C=Cc1c(C)c2ccc(-c3ccc4c(c3)c3ccccc3n4-c3nc(-c4ccccc4)nc4c3sc3ccccc34)cc2n1-c1cccc(-c2ccccc2)c1.

What is the InChIKey of 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

The InChIKey is BSMFJZUOVZBJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4S/c1-3-43-32(2)39-27-25-37(31-46(39)54(43)38-20-14-19-35(29-38)33-15-6-4-7-16-33)36-26-28-45-42(30-36)40-21-10-12-23-44(40)55(45)51-49-48(41-22-11-13-24-47(41)56-49)52-50(53-51)34-17-8-5-9-18-34/h3-31H,1H2,2H3.

What are the key properties of 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?

4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 734.93 g/mol, XLogP of 13.84, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[2-ethenyl-3-methyl-1-(3-phenylphenyl)indol-6-yl]carbazol-9-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 123201340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).