3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole

C46H34N4 — CID 139302548

IUPAC3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
SMILESCC1C=C(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=CC1
InChIInChI=1S/C46H34N4/c1-31-25-27-37(40(29-31)34-26-28-43-41(30-34)38-22-13-14-24-42(38)50(43)35-19-9-4-10-20-35)36-21-11-12-23-39(36)46-48-44(32-15-5-2-6-16-32)47-45(49-46)33-17-7-3-8-18-33/h2-24,26-31H,25H2,1H3
InChIKeyFXPDEHXKEBFDOI-UHFFFAOYSA-N
MW642.81 g/mol
LogP11.48
Rot. Bonds6

About 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole

3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole (PubChem CID 139302548) has the molecular formula C46H34N4 and a molecular weight of 642.81 g/mol. Its IUPAC name is 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
PubChem CID139302548
Molecular FormulaC46H34N4
Molecular Weight642.81 g/mol
Exact Mass642.28
IUPAC Name3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole
SMILESCC1C=C(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=CC1
InChIInChI=1S/C46H34N4/c1-31-25-27-37(40(29-31)34-26-28-43-41(30-34)38-22-13-14-24-42(38)50(43)35-19-9-4-10-20-35)36-21-11-12-23-39(36)46-48-44(32-15-5-2-6-16-32)47-45(49-46)33-17-7-3-8-18-33/h2-24,26-31H,25H2,1H3
InChIKeyFXPDEHXKEBFDOI-UHFFFAOYSA-N
XLogP11.48
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.81
LogP ≤ 511.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(9-phenylcarbazol-3-yl)phenyl]-9-phenylcarbazole
CID 171402410
6-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]-3-methyl-2,3-dihydrophenanthridine
CID 121337189
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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-methylphenyl]-9-phenylcarbazole
CID 122224307
3-[2-carbazol-9-yl-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenylcarbazole
CID 142577035
9-phenyl-3-[4-[4-(2-phenylphenyl)-6-(4-pyridin-4-ylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 164843478
3-carbazol-9-yl-9-[4-[4-phenyl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 153459439
9-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 23527808
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-(4-phenylphenyl)carbazole
CID 70934602
3-[9-[4-[4-(2,5-diphenylphenyl)-6-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 134236859
3-[4-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-1,3,5-triazin-2-yl]-9-phenylcarbazole
CID 167378833
3-[2-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-4-yl]phenyl]-9-phenylcarbazole
CID 154602092

Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?
The IUPAC name of 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole (CID 139302548) is 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole.
What is the SMILES notation for 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?
The canonical SMILES for 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole is CC1C=C(c2ccc3c(c2)c2ccccc2n3-c2ccccc2)C(c2ccccc2-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)=CC1.
What is the InChIKey of 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?
The InChIKey is FXPDEHXKEBFDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H34N4/c1-31-25-27-37(40(29-31)34-26-28-43-41(30-34)38-22-13-14-24-42(38)50(43)35-19-9-4-10-20-35)36-21-11-12-23-39(36)46-48-44(32-15-5-2-6-16-32)47-45(49-46)33-17-7-3-8-18-33/h2-24,26-31H,25H2,1H3.
What are the key properties of 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole?
3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole has a molecular weight of 642.81 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylcyclohexa-1,5-dien-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 139302548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).