2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine

C40H25N3S — CID 163953353

IUPAC2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)sc2c(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc23)cc1
InChIInChI=1S/C40H25N3S/c1-3-11-26(12-4-1)29-21-24-33-36(25-29)44-39-37(27-13-5-2-6-14-27)41-40(42-38(33)39)28-19-22-30(23-20-28)43-34-17-9-7-15-31(34)32-16-8-10-18-35(32)43/h1-25H
InChIKeyGHCNPNYHBKCJSE-UHFFFAOYSA-N
MW579.73 g/mol
LogP10.94
Rot. Bonds4

About 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163953353) has the molecular formula C40H25N3S and a molecular weight of 579.73 g/mol. Its IUPAC name is 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163953353
Molecular FormulaC40H25N3S
Molecular Weight579.73 g/mol
Exact Mass579.18
IUPAC Name2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc3c(c2)sc2c(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc23)cc1
InChIInChI=1S/C40H25N3S/c1-3-11-26(12-4-1)29-21-24-33-36(25-29)44-39-37(27-13-5-2-6-14-27)41-40(42-38(33)39)28-19-22-30(23-20-28)43-34-17-9-7-15-31(34)32-16-8-10-18-35(32)43/h1-25H
InChIKeyGHCNPNYHBKCJSE-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

2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
4-phenyl-2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 130333899
4-phenyl-2-[8-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 158207930
2,4-diphenyl-7-(5-phenylindolo[3,2-c]carbazol-12-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 164730465
12-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 130333800
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
6,20-diphenyl-8-triphenylen-2-yl-10-thia-5,7,20-triazapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14,16,18-nonaene
CID 176726043
4-phenyl-2-[3-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 154626603
2,4-diphenyl-6-[4-(9-phenylcarbazol-2-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550989
2,9-diphenylcarbazole;6-methyl-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 142551131
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978453
4-phenyl-2-[9-[4-phenyl-6-(9-phenylcarbazol-2-yl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142519398

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163953353) is 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc3c(c2)sc2c(-c4ccccc4)nc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)nc23)cc1.
What is the InChIKey of 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is GHCNPNYHBKCJSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3S/c1-3-11-26(12-4-1)29-21-24-33-36(25-29)44-39-37(27-13-5-2-6-14-27)41-40(42-38(33)39)28-19-22-30(23-20-28)43-34-17-9-7-15-31(34)32-16-8-10-18-35(32)43/h1-25H.
What are the key properties of 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[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 2-(4-carbazol-9-ylphenyl)-4,7-diphenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163953353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).