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

C40H24N4S — CID 118232334

IUPAC4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4ccccc43)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc12
InChIInChI=1S/C40H24N4S/c1-6-16-32-27(11-1)28-12-2-7-17-33(28)43(32)26-23-21-25(22-24-26)39-41-37-31-15-5-10-20-36(31)45-38(37)40(42-39)44-34-18-8-3-13-29(34)30-14-4-9-19-35(30)44/h1-24H
InChIKeyIMIFMTKXFHICHM-UHFFFAOYSA-N
MW592.73 g/mol
LogP10.71
Rot. Bonds3

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

4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 118232334) has the molecular formula C40H24N4S and a molecular weight of 592.73 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID118232334
Molecular FormulaC40H24N4S
Molecular Weight592.73 g/mol
Exact Mass592.17
IUPAC Name4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc2c(c1)sc1c(-n3c4ccccc4c4ccccc43)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc12
InChIInChI=1S/C40H24N4S/c1-6-16-32-27(11-1)28-12-2-7-17-33(28)43(32)26-23-21-25(22-24-26)39-41-37-31-15-5-10-20-36(31)45-38(37)40(42-39)44-34-18-8-3-13-29(34)30-14-4-9-19-35(30)44/h1-24H
InChIKeyIMIFMTKXFHICHM-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
4-carbazol-9-yl-2-(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232332
4-benzo[b]carbazol-5-yl-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 137433879
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-phenyl-4-[3-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-9-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 118374792
4-(1-phenylcarbazol-9-yl)-2-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118328150
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232483
2-phenyl-4-(14-phenyl-7,9,14-triazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-9-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 138639864
4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine;4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)-2-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine;2-[4-(9,19-diazaoctacyclo[17.10.1.02,10.03,8.012,30.013,18.020,29.022,27]triaconta-1(30),2(10),3,5,7,11,13,15,17,20,22,24,26,28-tetradecaen-9-yl)phenyl]-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 158058435
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163953353
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 118232334) is 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc2c(c1)sc1c(-n3c4ccccc4c4ccccc43)nc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)nc12.
What is the InChIKey of 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is IMIFMTKXFHICHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4S/c1-6-16-32-27(11-1)28-12-2-7-17-33(28)43(32)26-23-21-25(22-24-26)39-41-37-31-15-5-10-20-36(31)45-38(37)40(42-39)44-34-18-8-3-13-29(34)30-14-4-9-19-35(30)44/h1-24H.
What are the key properties of 4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
4-carbazol-9-yl-2-(4-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-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 118232334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).