9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole

C53H38N6S — CID 163763084

IUPAC9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole
SMILESCN1C(n2c3ccccc3c3cccc(-c4ccc5c(c4)c4cc6sc(-c7ccccc7)nc6cc4n5C4C=CC=CC4)c32)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C53H38N6S/c1-57-51(35-19-8-3-9-20-35)55-50(34-17-6-2-7-18-34)56-53(57)59-45-28-15-14-25-40(45)41-27-16-26-39(49(41)59)37-29-30-46-42(31-37)43-32-48-44(54-52(60-48)36-21-10-4-11-22-36)33-47(43)58(46)38-23-12-5-13-24-38/h2-23,25-33,38,51H,24H2,1H3
InChIKeyLZWYDHQARMIZRO-UHFFFAOYSA-N
MW791.00 g/mol
LogP13.20
Rot. Bonds5

About 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole

9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole (PubChem CID 163763084) has the molecular formula C53H38N6S and a molecular weight of 791.00 g/mol. Its IUPAC name is 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole.

Molecular Properties

Compound Name9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole
PubChem CID163763084
Molecular FormulaC53H38N6S
Molecular Weight791.00 g/mol
Exact Mass790.29
IUPAC Name9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole
SMILESCN1C(n2c3ccccc3c3cccc(-c4ccc5c(c4)c4cc6sc(-c7ccccc7)nc6cc4n5C4C=CC=CC4)c32)=NC(c2ccccc2)=NC1c1ccccc1
InChIInChI=1S/C53H38N6S/c1-57-51(35-19-8-3-9-20-35)55-50(34-17-6-2-7-18-34)56-53(57)59-45-28-15-14-25-40(45)41-27-16-26-39(49(41)59)37-29-30-46-42(31-37)43-32-48-44(54-52(60-48)36-21-10-4-11-22-36)33-47(43)58(46)38-23-12-5-13-24-38/h2-23,25-33,38,51H,24H2,1H3
InChIKeyLZWYDHQARMIZRO-UHFFFAOYSA-N
XLogP13.20
TPSA50.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.00
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 163416606
5-cyclohexa-2,4-dien-1-yl-25-(4,6-diphenylpyrimidin-2-yl)-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118312811
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-phenylcarbazole
CID 142322093
3-[4-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 118686609
5-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)indolo[3,2-b]carbazole
CID 123583824
2-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-7,7-dimethyl-5-(4-phenylquinazolin-2-yl)indeno[2,1-b]carbazole
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3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
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3-(9-cyclohexa-2,4-dien-1-ylcarbazol-2-yl)-9-(3-dibenzothiophen-4-ylnaphthalen-1-yl)carbazole
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3-[9-[4-(1-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 118004609
11-cyclohexa-2,4-dien-1-yl-5-[4-(3,5-diphenylphenyl)-6-(2-phenylpyrimidin-5-yl)-1,3,5-triazin-2-yl]indolo[3,2-b]carbazole
CID 70912461

Frequently Asked Questions

What is the IUPAC name of 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole?
The IUPAC name of 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole (CID 163763084) is 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole.
What is the SMILES notation for 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole?
The canonical SMILES for 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole is CN1C(n2c3ccccc3c3cccc(-c4ccc5c(c4)c4cc6sc(-c7ccccc7)nc6cc4n5C4C=CC=CC4)c32)=NC(c2ccccc2)=NC1c1ccccc1.
What is the InChIKey of 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole?
The InChIKey is LZWYDHQARMIZRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N6S/c1-57-51(35-19-8-3-9-20-35)55-50(34-17-6-2-7-18-34)56-53(57)59-45-28-15-14-25-40(45)41-27-16-26-39(49(41)59)37-29-30-46-42(31-37)43-32-48-44(54-52(60-48)36-21-10-4-11-22-36)33-47(43)58(46)38-23-12-5-13-24-38/h2-23,25-33,38,51H,24H2,1H3.
What are the key properties of 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole?
9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole has a molecular weight of 791.00 g/mol, XLogP of 13.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclohexa-2,4-dien-1-yl-6-[9-(3-methyl-2,6-diphenyl-2H-1,3,5-triazin-4-yl)carbazol-1-yl]-2-phenyl-[1,3]thiazolo[4,5-b]carbazole is sourced from PubChem (CID 163763084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).