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

C43H26N6S — CID 139551093

IUPAC4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-n6c7ccccc7c7ccccc76)nc(-c6ccccc6)nc5c4c3)n2)cc1
InChIInChI=1S/C43H26N6S/c1-4-14-27(15-5-1)39-44-37-33-26-30(42-46-40(28-16-6-2-7-17-28)45-41(47-42)29-18-8-3-9-19-29)24-25-36(33)50-38(37)43(48-39)49-34-22-12-10-20-31(34)32-21-11-13-23-35(32)49/h1-26H
InChIKeyUGCMGZRKXUDKOX-UHFFFAOYSA-N
MW658.79 g/mol
LogP10.79
Rot. Bonds5

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

4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 139551093) has the molecular formula C43H26N6S and a molecular weight of 658.79 g/mol. Its IUPAC name is 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID139551093
Molecular FormulaC43H26N6S
Molecular Weight658.79 g/mol
Exact Mass658.19
IUPAC Name4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-n6c7ccccc7c7ccccc76)nc(-c6ccccc6)nc5c4c3)n2)cc1
InChIInChI=1S/C43H26N6S/c1-4-14-27(15-5-1)39-44-37-33-26-30(42-46-40(28-16-6-2-7-17-28)45-41(47-42)29-18-8-3-9-19-29)24-25-36(33)50-38(37)43(48-39)49-34-22-12-10-20-31(34)32-21-11-13-23-35(32)49/h1-26H
InChIKeyUGCMGZRKXUDKOX-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-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551257
4-carbazol-9-yl-2-(4-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 118232334
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-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 156628608
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
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)dibenzothiophen-3-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 154978453
9-[8-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-4-yl]carbazole
CID 166952583
9-[16-(4,6-diphenyl-1,3,5-triazin-2-yl)-9,20-dithiapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaen-6-yl]carbazole
CID 146664398

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 139551093) is 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4sc5c(-n6c7ccccc7c7ccccc76)nc(-c6ccccc6)nc5c4c3)n2)cc1.
What is the InChIKey of 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UGCMGZRKXUDKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N6S/c1-4-14-27(15-5-1)39-44-37-33-26-30(42-46-40(28-16-6-2-7-17-28)45-41(47-42)29-18-8-3-9-19-29)24-25-36(33)50-38(37)43(48-39)49-34-22-12-10-20-31(34)32-21-11-13-23-35(32)49/h1-26H.
What are the key properties of 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-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 4-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 139551093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).