2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole

C42H38N4 — CID 145067902

IUPAC2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(C2=CCCC=C2)ccc1n3C1NC(c2ccccc2)NC(c2ccccc2)N1
InChIInChI=1S/C42H38N4/c1-42(2)35-21-13-12-20-31(35)32-26-38-34(25-36(32)42)33-24-30(27-14-6-3-7-15-27)22-23-37(33)46(38)41-44-39(28-16-8-4-9-17-28)43-40(45-41)29-18-10-5-11-19-29/h4-6,8-26,39-41,43-45H,3,7H2,1-2H3
InChIKeyXYUJDWAZQTUXFC-UHFFFAOYSA-N
MW598.79 g/mol
LogP9.47
Rot. Bonds4

About 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole

2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole (PubChem CID 145067902) has the molecular formula C42H38N4 and a molecular weight of 598.79 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
PubChem CID145067902
Molecular FormulaC42H38N4
Molecular Weight598.79 g/mol
Exact Mass598.31
IUPAC Name2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)c1cc(C2=CCCC=C2)ccc1n3C1NC(c2ccccc2)NC(c2ccccc2)N1
InChIInChI=1S/C42H38N4/c1-42(2)35-21-13-12-20-31(35)32-26-38-34(25-36(32)42)33-24-30(27-14-6-3-7-15-27)22-23-37(33)46(38)41-44-39(28-16-8-4-9-17-28)43-40(45-41)29-18-10-5-11-19-29/h4-6,8-26,39-41,43-45H,3,7H2,1-2H3
InChIKeyXYUJDWAZQTUXFC-UHFFFAOYSA-N
XLogP9.47
TPSA41.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.79
LogP ≤ 59.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
CID 163706883
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]-9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazinan-2-yl]carbazole
CID 129311945
5-[3-(4,6-diphenyl-1,3,5-triazinan-2-yl)phenyl]-11,11-dimethylindeno[1,2-b]carbazole
CID 166588030
N-(5-cyclohexa-1,5-dien-1-yl-2-phenylphenyl)-N,9,9-trimethylfluoren-2-amine
CID 145303021
1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
5-(2,4-diphenyl-1,3-diazetidin-1-ium-1-yl)-11,11-dimethyl-2-phenylindeno[1,2-b]carbazole
CID 144964083
2-cyclohexa-1,5-dien-1-yl-4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazine
CID 145390974
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-10-phenylindeno[1,2-b]fluoren-2-amine
CID 142541184
2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene
CID 70987003
9-[5-(3-carbazol-9-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethylfluoren-2-yl]-3-cyclohexa-1,5-dien-1-yl-6-phenylcarbazole
CID 166895471
3-cyclohexa-1,5-dien-1-yl-6-(9-ethenyl-6-phenylcarbazol-3-yl)-9-methylcarbazole
CID 163449855
N-(2-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 156510122

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole (CID 145067902) is 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole is CC1(C)c2ccccc2-c2cc3c(cc21)c1cc(C2=CCCC=C2)ccc1n3C1NC(c2ccccc2)NC(c2ccccc2)N1.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
The InChIKey is XYUJDWAZQTUXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38N4/c1-42(2)35-21-13-12-20-31(35)32-26-38-34(25-36(32)42)33-24-30(27-14-6-3-7-15-27)22-23-37(33)46(38)41-44-39(28-16-8-4-9-17-28)43-40(45-41)29-18-10-5-11-19-29/h4-6,8-26,39-41,43-45H,3,7H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole?
2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole has a molecular weight of 598.79 g/mol, XLogP of 9.47, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazinan-2-yl)-11,11-dimethylindeno[1,2-b]carbazole is sourced from PubChem (CID 145067902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).