3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole

C50H40N4S — CID 166875086

IUPAC3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole
SMILESCCC(Cc1ccccc1-c1cc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2cc1C)C1=CC=CCC1
InChIInChI=1S/C50H40N4S/c1-3-33(34-16-6-4-7-17-34)29-36-20-10-11-21-38(36)42-31-43-39-22-12-14-24-44(39)54(45(43)28-32(42)2)50-52-48(35-18-8-5-9-19-35)51-49(53-50)37-26-27-41-40-23-13-15-25-46(40)55-47(41)30-37/h4-6,8-16,18-28,30-31,33H,3,7,17,29H2,1-2H3
InChIKeySAWCLOYRLDJHBK-UHFFFAOYSA-N
MW728.97 g/mol
LogP13.49
Rot. Bonds8

About 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole

3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole (PubChem CID 166875086) has the molecular formula C50H40N4S and a molecular weight of 728.97 g/mol. Its IUPAC name is 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole.

Molecular Properties

Compound Name3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole
PubChem CID166875086
Molecular FormulaC50H40N4S
Molecular Weight728.97 g/mol
Exact Mass728.30
IUPAC Name3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole
SMILESCCC(Cc1ccccc1-c1cc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2cc1C)C1=CC=CCC1
InChIInChI=1S/C50H40N4S/c1-3-33(34-16-6-4-7-17-34)29-36-20-10-11-21-38(36)42-31-43-39-22-12-14-24-44(39)54(45(43)28-32(42)2)50-52-48(35-18-8-5-9-19-35)51-49(53-50)37-26-27-41-40-23-13-15-25-46(40)55-47(41)30-37/h4-6,8-16,18-28,30-31,33H,3,7,17,29H2,1-2H3
InChIKeySAWCLOYRLDJHBK-UHFFFAOYSA-N
XLogP13.49
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.97
LogP ≤ 513.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole with MolForge

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Related Compounds

3-[2-[2-[4-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)cyclohexa-1,3-dien-1-yl]butyl]phenyl]-4-methyl-9-phenylcarbazole
CID 162363337
2-[2-[1-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)propyl]phenyl]-3-methyl-9-phenylcarbazole
CID 162362748
11-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-5-phenylindolo[3,2-b]carbazole
CID 134168992
9-[4-(3-dibenzothiophen-3-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 146572632
9-[4-carbazol-9-yl-6-(4-dibenzothiophen-3-ylphenyl)-1,3,5-triazin-2-yl]-2-phenylcarbazole
CID 168742562
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
1-dibenzothiophen-3-yl-9-[4-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 149201832
7-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-b]carbazole
CID 166563520
2-(3-cyclohexa-1,3-dien-1-yl-5-dibenzothiophen-3-ylphenyl)-4-dibenzothiophen-3-yl-6-(4-phenylphenyl)-1,3,5-triazine
CID 145430347
2-dibenzothiophen-3-yl-4-phenyl-6-[4-[1-[2-(4,9,9-trimethylfluoren-3-yl)phenyl]butan-2-yl]phenyl]-1,3,5-triazine
CID 166875172
5-[2-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]benzo[b]carbazole
CID 146621284
8-phenyl-11-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 164811888

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole?
The IUPAC name of 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole (CID 166875086) is 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole.
What is the SMILES notation for 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole?
The canonical SMILES for 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole is CCC(Cc1ccccc1-c1cc2c3ccccc3n(-c3nc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)c2cc1C)C1=CC=CCC1.
What is the InChIKey of 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole?
The InChIKey is SAWCLOYRLDJHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H40N4S/c1-3-33(34-16-6-4-7-17-34)29-36-20-10-11-21-38(36)42-31-43-39-22-12-14-24-44(39)54(45(43)28-32(42)2)50-52-48(35-18-8-5-9-19-35)51-49(53-50)37-26-27-41-40-23-13-15-25-46(40)55-47(41)30-37/h4-6,8-16,18-28,30-31,33H,3,7,17,29H2,1-2H3.
What are the key properties of 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole?
3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole has a molecular weight of 728.97 g/mol, XLogP of 13.49, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-cyclohexa-1,3-dien-1-ylbutyl)phenyl]-9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)-2-methylcarbazole is sourced from PubChem (CID 166875086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).