4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C40H25N3S — CID 118232328

IUPAC4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cccc2n3-c2ccccc2)cc1
InChIInChI=1S/C40H25N3S/c1-4-13-26(14-5-1)28-23-24-33-32(25-28)36-31(20-12-21-34(36)43(33)29-17-8-3-9-18-29)38-39-37(30-19-10-11-22-35(30)44-39)41-40(42-38)27-15-6-2-7-16-27/h1-25H
InChIKeySKIRILDBEBURPY-UHFFFAOYSA-N
MW579.73 g/mol
LogP10.94
Rot. Bonds4

About 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine

4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118232328) has the molecular formula C40H25N3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118232328
Molecular FormulaC40H25N3S
Molecular Weight579.73 g/mol
Exact Mass579.18
IUPAC Name4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)c2c(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cccc2n3-c2ccccc2)cc1
InChIInChI=1S/C40H25N3S/c1-4-13-26(14-5-1)28-23-24-33-32(25-28)36-31(20-12-21-34(36)43(33)29-17-8-3-9-18-29)38-39-37(30-19-10-11-22-35(30)44-39)41-40(42-38)27-15-6-2-7-16-27/h1-25H
InChIKeySKIRILDBEBURPY-UHFFFAOYSA-N
XLogP10.94
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 510.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[3-[3-(6,9-diphenylcarbazol-4-yl)phenyl]phenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-4-yl)phenyl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158095257
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158148517
2-[3-(6,9-diphenylcarbazol-3-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[3-(6,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-phenyl-2-[3-[9-(3-phenylphenyl)carbazol-4-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 163783705
2-(9-phenylcarbazol-3-yl)-4-[4-[3-[9-[4-[4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]phenyl]carbazol-4-yl]carbazol-9-yl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 138493475
2,4-diphenyl-8-[3-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-3-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine;2,4-diphenyl-8-[3-(9-phenylcarbazol-4-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 161329775
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
4-dibenzofuran-4-yl-2-(6,9-diphenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine;4-dibenzofuran-4-yl-2-[3-[3-(3,5-diphenylphenyl)phenyl]phenyl]-[1]benzothiolo[3,2-d]pyrimidine;4-dibenzothiophen-4-yl-2-(6,9-diphenylcarbazol-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 160619996
4-phenyl-2-[6-[4-phenyl-6-(9-phenylcarbazol-4-yl)-1,3,5-triazin-2-yl]dibenzothiophen-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154978644
2-[3-(5,9-diphenylcarbazol-4-yl)phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232323
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzofuran-1-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 153309495
4-[4-(2-carbazol-9-yl-6-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(3-carbazol-9-yl-5-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-[4-(6-carbazol-9-yl-2-phenylcarbazol-9-yl)-3,5-diphenylphenyl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 165109642
5-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-3,9-diphenylcarbazole
CID 146572715

Frequently Asked Questions

What is the IUPAC name of 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 118232328) is 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)c2c(-c4nc(-c5ccccc5)nc5c4sc4ccccc45)cccc2n3-c2ccccc2)cc1.
What is the InChIKey of 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is SKIRILDBEBURPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S/c1-4-13-26(14-5-1)28-23-24-33-32(25-28)36-31(20-12-21-34(36)43(33)29-17-8-3-9-18-29)38-39-37(30-19-10-11-22-35(30)44-39)41-40(42-38)27-15-6-2-7-16-27/h1-25H.
What are the key properties of 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 579.73 g/mol, XLogP of 10.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,9-diphenylcarbazol-4-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118232328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).