3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

C51H35N5 — CID 123883456

IUPAC3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc3n4-c3ccccc3)n2)C=C1
InChIInChI=1S/C51H35N5/c1-5-15-34(16-6-1)49-52-50(35-17-7-2-8-18-35)54-51(53-49)38-27-30-48-44(33-38)43-32-37(26-29-47(43)56(48)40-21-11-4-12-22-40)36-25-28-46-42(31-36)41-23-13-14-24-45(41)55(46)39-19-9-3-10-20-39/h1-17,19-33,35H,18H2
InChIKeyHXIPIJSOZUUEDN-UHFFFAOYSA-N
MW717.88 g/mol
LogP12.67
Rot. Bonds6

About 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole

3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 123883456) has the molecular formula C51H35N5 and a molecular weight of 717.88 g/mol. Its IUPAC name is 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

Compound Name3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
PubChem CID123883456
Molecular FormulaC51H35N5
Molecular Weight717.88 g/mol
Exact Mass717.29
IUPAC Name3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
SMILESC1=CCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc3n4-c3ccccc3)n2)C=C1
InChIInChI=1S/C51H35N5/c1-5-15-34(16-6-1)49-52-50(35-17-7-2-8-18-35)54-51(53-49)38-27-30-48-44(33-38)43-32-37(26-29-47(43)56(48)40-21-11-4-12-22-40)36-25-28-46-42(31-36)41-23-13-14-24-45(41)55(46)39-19-9-3-10-20-39/h1-17,19-33,35H,18H2
InChIKeyHXIPIJSOZUUEDN-UHFFFAOYSA-N
XLogP12.67
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.88
LogP ≤ 512.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[9-[3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 165155084
2-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-pyridinyl]-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 121306181
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2,6-bis(4-phenylphenyl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 171771502
9-[4-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3,6-dimethylcarbazole
CID 155205585
9-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-2-dibenzofuran-2-ylcarbazole
CID 163775601
5-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]-7-phenylindolo[2,3-b]carbazole
CID 134438469
9-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]-2-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-(4-phenylphenyl)phenyl]-3-phenylcarbazole
CID 167401664
3-(9-cyclohexa-2,4-dien-1-ylcarbazol-3-yl)-9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(9-phenylcarbazol-3-yl)carbazole
CID 88529559
3-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]-6-phenyl-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 146573165
3-[9-[3-(3-cyclohexa-2,4-dien-1-ylphenyl)phenyl]carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 170076078
9-[4-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-2-dibenzothiophen-4-ylcarbazole;2-dibenzothiophen-4-yl-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)quinolin-2-yl]carbazole
CID 157312394
3-[4-[9-(3-cyclohexa-2,4-dien-1-ylphenyl)carbazol-3-yl]phenyl]-9-(3-phenylphenyl)carbazole
CID 145055677

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
The IUPAC name of 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (CID 123883456) is 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.
What is the SMILES notation for 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
The canonical SMILES for 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is C1=CCC(c2nc(-c3ccccc3)nc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)ccc3n4-c3ccccc3)n2)C=C1.
What is the InChIKey of 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
The InChIKey is HXIPIJSOZUUEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H35N5/c1-5-15-34(16-6-1)49-52-50(35-17-7-2-8-18-35)54-51(53-49)38-27-30-48-44(33-38)43-32-37(26-29-47(43)56(48)40-21-11-4-12-22-40)36-25-28-46-42(31-36)41-23-13-14-24-45(41)55(46)39-19-9-3-10-20-39/h1-17,19-33,35H,18H2.
What are the key properties of 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole?
3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 717.88 g/mol, XLogP of 12.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclohexa-2,4-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 123883456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).