3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole

C41H27N5 — CID 165004302

IUPAC3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2C)c1
InChIInChI=1S/C41H27N5/c1-27-13-9-11-19-36(27)46-37-20-12-10-18-32(37)35-25-30(21-24-38(35)46)34-26-31(42-2)22-23-33(34)41-44-39(28-14-5-3-6-15-28)43-40(45-41)29-16-7-4-8-17-29/h3-26H,1H3
InChIKeyBITCFOZAIQXVQE-UHFFFAOYSA-N
MW589.70 g/mol
LogP10.50
Rot. Bonds5

About 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole (PubChem CID 165004302) has the molecular formula C41H27N5 and a molecular weight of 589.70 g/mol. Its IUPAC name is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole.

Molecular Properties

Compound Name3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole
PubChem CID165004302
Molecular FormulaC41H27N5
Molecular Weight589.70 g/mol
Exact Mass589.23
IUPAC Name3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole
SMILES[C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2C)c1
InChIInChI=1S/C41H27N5/c1-27-13-9-11-19-36(27)46-37-20-12-10-18-32(37)35-25-30(21-24-38(35)46)34-26-31(42-2)22-23-33(34)41-44-39(28-14-5-3-6-15-28)43-40(45-41)29-16-7-4-8-17-29/h3-26H,1H3
InChIKeyBITCFOZAIQXVQE-UHFFFAOYSA-N
XLogP10.50
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.70
LogP ≤ 510.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)-6-phenylcarbazole
CID 164971940
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-isocyanophenyl]-9-(2-methylphenyl)carbazole
CID 165004301
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-(2-methylphenyl)-6-phenylcarbazole
CID 164971938
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[2-[4-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4-isocyanophenyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-4-isocyanophenyl]carbazole
CID 170664788
3,6-di(carbazol-9-yl)-9-[2-[2-[3,6-di(carbazol-9-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazole
CID 154602990
9-[2-(2-carbazol-9-ylphenyl)-5-(2,6-diphenylpyrimidin-4-yl)phenyl]-3-(2,4-diisocyanophenyl)carbazole
CID 155761293
4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871886
9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-(2-methylphenyl)carbazol-9-yl]phenyl]phenyl]phenyl]-3-(2-methylphenyl)carbazole
CID 162500631
4-[4-[4-[4-(3-isocyanophenyl)phenyl]-6-[4-(4-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]-1,3,5-triazin-2-yl]-3-(3-phenylcarbazol-9-yl)phenyl]benzonitrile
CID 169035845
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-[5-(2-isocyanophenyl)-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 153432327
4-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[3-(4-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
CID 162500642
4-[9-[4-(2-carbazol-9-ylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(2-cyano-4-isocyanophenyl)carbazol-3-yl]-3-isocyanobenzonitrile
CID 155636724

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole?
The IUPAC name of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole (CID 165004302) is 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole.
What is the SMILES notation for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole?
The canonical SMILES for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole is [C-]#[N+]c1ccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2C)c1.
What is the InChIKey of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole?
The InChIKey is BITCFOZAIQXVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N5/c1-27-13-9-11-19-36(27)46-37-20-12-10-18-32(37)35-25-30(21-24-38(35)46)34-26-31(42-2)22-23-33(34)41-44-39(28-14-5-3-6-15-28)43-40(45-41)29-16-7-4-8-17-29/h3-26H,1H3.
What are the key properties of 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole?
3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole has a molecular weight of 589.70 g/mol, XLogP of 10.50, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isocyanophenyl]-9-(2-methylphenyl)carbazole is sourced from PubChem (CID 165004302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).