2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C43H26N6S — CID 139551257

IUPAC2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)nc5c4c3)n2)cc1
InChIInChI=1S/C43H26N6S/c1-4-14-27(15-5-1)37-39-38(45-43(44-37)49-34-22-12-10-20-31(34)32-21-11-13-23-35(32)49)33-26-30(24-25-36(33)50-39)42-47-40(28-16-6-2-7-17-28)46-41(48-42)29-18-8-3-9-19-29/h1-26H
InChIKeyFVCRZRPSBWRORX-UHFFFAOYSA-N
MW658.79 g/mol
LogP10.79
Rot. Bonds5

About 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 139551257) has the molecular formula C43H26N6S and a molecular weight of 658.79 g/mol. Its IUPAC name is 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID139551257
Molecular FormulaC43H26N6S
Molecular Weight658.79 g/mol
Exact Mass658.19
IUPAC Name2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)nc5c4c3)n2)cc1
InChIInChI=1S/C43H26N6S/c1-4-14-27(15-5-1)37-39-38(45-43(44-37)49-34-22-12-10-20-31(34)32-21-11-13-23-35(32)49)33-26-30(24-25-36(33)50-39)42-47-40(28-16-6-2-7-17-28)46-41(48-42)29-18-8-3-9-19-29/h1-26H
InChIKeyFVCRZRPSBWRORX-UHFFFAOYSA-N
XLogP10.79
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.79
LogP ≤ 510.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
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-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551093
2,4-diphenyl-8-[4-(3-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142550977
2-[8-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978555
15-phenyl-13-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-17-thia-12,14-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 129128914
8-(3-carbazol-9-ylcarbazol-9-yl)-2,4-diphenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146606246
16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641
2-benzo[b]carbazol-5-yl-8-phenyl-4-(9-phenylcarbazol-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 146392233
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
2,4-diphenyl-8-[3-(9-phenylcarbazol-1-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 142551153
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

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 139551257) is 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-c6ccccc6)nc(-n6c7ccccc7c7ccccc76)nc5c4c3)n2)cc1.
What is the InChIKey of 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is FVCRZRPSBWRORX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N6S/c1-4-14-27(15-5-1)37-39-38(45-43(44-37)49-34-22-12-10-20-31(34)32-21-11-13-23-35(32)49)33-26-30(24-25-36(33)50-39)42-47-40(28-16-6-2-7-17-28)46-41(48-42)29-18-8-3-9-19-29/h1-26H.
What are the key properties of 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 658.79 g/mol, XLogP of 10.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 139551257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).