11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole

C46H29N3S — CID 171053255

IUPAC11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4cc2n3-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-4-13-30(14-5-1)33-23-24-42-37(26-33)38-28-45-39(36-21-10-11-22-44(36)50-45)27-43(38)49(42)35-20-12-19-34(25-35)46-47-40(31-15-6-2-7-16-31)29-41(48-46)32-17-8-3-9-18-32/h1-29H
InChIKeyYJQKKQWFHXHKEI-UHFFFAOYSA-N
MW655.83 g/mol
LogP12.61
Rot. Bonds5

About 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole

11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole (PubChem CID 171053255) has the molecular formula C46H29N3S and a molecular weight of 655.83 g/mol. Its IUPAC name is 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

Compound Name11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
PubChem CID171053255
Molecular FormulaC46H29N3S
Molecular Weight655.83 g/mol
Exact Mass655.21
IUPAC Name11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
SMILESc1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4cc2n3-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C46H29N3S/c1-4-13-30(14-5-1)33-23-24-42-37(26-33)38-28-45-39(36-21-10-11-22-44(36)50-45)27-43(38)49(42)35-20-12-19-34(25-35)46-47-40(31-15-6-2-7-16-31)29-41(48-46)32-17-8-3-9-18-32/h1-29H
InChIKeyYJQKKQWFHXHKEI-UHFFFAOYSA-N
XLogP12.61
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.83
LogP ≤ 512.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9-[3-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-diphenylcarbazole
CID 138747312
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
11-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole;11-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole
CID 157341243
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888
9-[3-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-3-phenylcarbazole
CID 154624627
11-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161105091
11-[3-[4-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]-6-[4-([1]benzothiolo[3,2-b]carbazol-11-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 126630744
11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 145080082
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
9-[3-[4,6-bis[3-(3-dibenzothiophen-3-ylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-3-dibenzothiophen-3-ylcarbazole
CID 126632090

Frequently Asked Questions

What is the IUPAC name of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole?
The IUPAC name of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole (CID 171053255) is 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole.
What is the SMILES notation for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole?
The canonical SMILES for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole is c1ccc(-c2ccc3c(c2)c2cc4sc5ccccc5c4cc2n3-c2cccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole?
The InChIKey is YJQKKQWFHXHKEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3S/c1-4-13-30(14-5-1)33-23-24-42-37(26-33)38-28-45-39(36-21-10-11-22-44(36)50-45)27-43(38)49(42)35-20-12-19-34(25-35)46-47-40(31-15-6-2-7-16-31)29-41(48-46)32-17-8-3-9-18-32/h1-29H.
What are the key properties of 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole?
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 655.83 g/mol, XLogP of 12.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 171053255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).