9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole

C40H36N4S — CID 130354747

IUPAC9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole
SMILESCSc1ncnc(-c2cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5c(C)c(C)cc(C)c5C)ccc43)c(C)c2)n1
InChIInChI=1S/C40H36N4S/c1-23-17-24(2)28(6)37(27(23)5)31-14-16-36-34(21-31)33-20-30(29-11-9-8-10-12-29)13-15-35(33)44(36)38-25(3)18-32(19-26(38)4)39-41-22-42-40(43-39)45-7/h8-22H,1-7H3
InChIKeyKXFBXCPKZZAKRM-UHFFFAOYSA-N
MW604.82 g/mol
LogP10.54
Rot. Bonds5

About 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole

9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole (PubChem CID 130354747) has the molecular formula C40H36N4S and a molecular weight of 604.82 g/mol. Its IUPAC name is 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole.

Molecular Properties

Compound Name9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole
PubChem CID130354747
Molecular FormulaC40H36N4S
Molecular Weight604.82 g/mol
Exact Mass604.27
IUPAC Name9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole
SMILESCSc1ncnc(-c2cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5c(C)c(C)cc(C)c5C)ccc43)c(C)c2)n1
InChIInChI=1S/C40H36N4S/c1-23-17-24(2)28(6)37(27(23)5)31-14-16-36-34(21-31)33-20-30(29-11-9-8-10-12-29)13-15-35(33)44(36)38-25(3)18-32(19-26(38)4)39-41-22-42-40(43-39)45-7/h8-22H,1-7H3
InChIKeyKXFBXCPKZZAKRM-UHFFFAOYSA-N
XLogP10.54
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.82
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole?
The IUPAC name of 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole (CID 130354747) is 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole.
What is the SMILES notation for 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole?
The canonical SMILES for 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole is CSc1ncnc(-c2cc(C)c(-n3c4ccc(-c5ccccc5)cc4c4cc(-c5c(C)c(C)cc(C)c5C)ccc43)c(C)c2)n1.
What is the InChIKey of 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole?
The InChIKey is KXFBXCPKZZAKRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N4S/c1-23-17-24(2)28(6)37(27(23)5)31-14-16-36-34(21-31)33-20-30(29-11-9-8-10-12-29)13-15-35(33)44(36)38-25(3)18-32(19-26(38)4)39-41-22-42-40(43-39)45-7/h8-22H,1-7H3.
What are the key properties of 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole?
9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole has a molecular weight of 604.82 g/mol, XLogP of 10.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-dimethyl-4-(4-methylsulfanyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-6-(2,3,5,6-tetramethylphenyl)carbazole is sourced from PubChem (CID 130354747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).