4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C40H24N4S — CID 118232332

IUPAC4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2nc(-n3c4ccccc4c4ccccc43)c3sc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C40H24N4S/c1-6-19-32-27(14-1)28-15-2-7-20-33(28)43(32)26-13-11-12-25(24-26)39-41-37-31-18-5-10-23-36(31)45-38(37)40(42-39)44-34-21-8-3-16-29(34)30-17-4-9-22-35(30)44/h1-24H
InChIKeyQZXUIUSGPSEPOX-UHFFFAOYSA-N
MW592.73 g/mol
LogP10.71
Rot. Bonds3

About 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118232332) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118232332
Molecular FormulaC40H24N4S
Molecular Weight592.73 g/mol
Exact Mass592.17
IUPAC Name4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1cc(-c2nc(-n3c4ccccc4c4ccccc43)c3sc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C40H24N4S/c1-6-19-32-27(14-1)28-15-2-7-20-33(28)43(32)26-13-11-12-25(24-26)39-41-37-31-18-5-10-23-36(31)45-38(37)40(42-39)44-34-21-8-3-16-29(34)30-17-4-9-22-35(30)44/h1-24H
InChIKeyQZXUIUSGPSEPOX-UHFFFAOYSA-N
XLogP10.71
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.73
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(3-carbazol-9-ylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328170
2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
2-(3-carbazol-9-ylphenyl)-4-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine;ethane
CID 144884626
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2-(3-carbazol-9-ylphenyl)-4-[3-(8-phenylnaphthalen-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177283104
4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzofuro[3,2-d]pyrimidine;4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzofuro[3,2-d]pyrimidine
CID 158473229
2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232330
4-(22-azahexacyclo[12.11.0.02,7.08,13.015,23.016,21]pentacosa-1(14),2,4,6,8,10,12,15(23),16,18,20,24-dodecaen-22-yl)-2-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134575225

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118232332) is 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1cc(-c2nc(-n3c4ccccc4c4ccccc43)c3sc4ccccc4c3n2)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is QZXUIUSGPSEPOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c1-6-19-32-27(14-1)28-15-2-7-20-33(28)43(32)26-13-11-12-25(24-26)39-41-37-31-18-5-10-23-36(31)45-38(37)40(42-39)44-34-21-8-3-16-29(34)30-17-4-9-22-35(30)44/h1-24H.
What are the key properties of 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 592.73 g/mol, XLogP of 10.71, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118232332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).