9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole

C36H25N5 — CID 140871988

IUPAC9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole
SMILES[C-]#[N+]c1ccc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)cc1-c1nc(C)nc(C)n1
InChIInChI=1S/C36H25N5/c1-23-38-24(2)40-36(39-23)32-22-29(16-19-33(32)37-3)41-34-20-27(25-10-6-4-7-11-25)14-17-30(34)31-18-15-28(21-35(31)41)26-12-8-5-9-13-26/h4-22H,1-2H3
InChIKeyIFAHQVVSBGRDGN-UHFFFAOYSA-N
MW527.63 g/mol
LogP9.14
Rot. Bonds4

About 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole

9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole (PubChem CID 140871988) has the molecular formula C36H25N5 and a molecular weight of 527.63 g/mol. Its IUPAC name is 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole.

Molecular Properties

Compound Name9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole
PubChem CID140871988
Molecular FormulaC36H25N5
Molecular Weight527.63 g/mol
Exact Mass527.21
IUPAC Name9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole
SMILES[C-]#[N+]c1ccc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)cc1-c1nc(C)nc(C)n1
InChIInChI=1S/C36H25N5/c1-23-38-24(2)40-36(39-23)32-22-29(16-19-33(32)37-3)41-34-20-27(25-10-6-4-7-11-25)14-17-30(34)31-18-15-28(21-35(31)41)26-12-8-5-9-13-26/h4-22H,1-2H3
InChIKeyIFAHQVVSBGRDGN-UHFFFAOYSA-N
XLogP9.14
TPSA47.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.63
LogP ≤ 59.14
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

2-(4,6-dimethyl-1,3,5-triazin-2-yl)-5-(2-phenylcarbazol-9-yl)benzonitrile
CID 134508120
9-[3-[2-(3,6-diphenylcarbazol-9-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-diphenylcarbazole
CID 154603106
9-[3-cyano-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile;9-[4-cyano-3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole-3-carbonitrile;9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-7-isocyanocarbazole-2-carbonitrile;9-[4-(4,6-dimethyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]-7-isocyanocarbazole-2-carbonitrile
CID 159941164
3,6-di(carbazol-9-yl)-9-[4-[2-(2-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]carbazole
CID 140779726
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[5-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-isocyanophenyl]phenyl]carbazole
CID 154603281
9-[3-(2-isocyanophenyl)-5-(6-phenyl-2-pyridinyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922445
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
9-[4-methyl-3-[2-methyl-5-(2-phenylcarbazol-9-yl)phenyl]phenyl]-2-phenylcarbazole
CID 70879569
4-(4,6-dimethyl-1,3,5-triazin-2-yl)-2-[2-(2-isocyanophenyl)carbazol-9-yl]benzonitrile
CID 140871885
2-phenyl-9-(4-phenylphenyl)-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]carbazole
CID 155087454
9-[3-(2,6-diphenylpyrimidin-4-yl)-5-(2-isocyanophenyl)phenyl]-2-(3-phenylphenyl)carbazole
CID 140922395
5-[2,7-bis(2-cyanophenyl)carbazol-9-yl]-2-(4,6-dimethyl-1,3,5-triazin-2-yl)benzonitrile
CID 134512991

Frequently Asked Questions

What is the IUPAC name of 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole?
The IUPAC name of 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole (CID 140871988) is 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole.
What is the SMILES notation for 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole?
The canonical SMILES for 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole is [C-]#[N+]c1ccc(-n2c3cc(-c4ccccc4)ccc3c3ccc(-c4ccccc4)cc32)cc1-c1nc(C)nc(C)n1.
What is the InChIKey of 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole?
The InChIKey is IFAHQVVSBGRDGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25N5/c1-23-38-24(2)40-36(39-23)32-22-29(16-19-33(32)37-3)41-34-20-27(25-10-6-4-7-11-25)14-17-30(34)31-18-15-28(21-35(31)41)26-12-8-5-9-13-26/h4-22H,1-2H3.
What are the key properties of 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole?
9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole has a molecular weight of 527.63 g/mol, XLogP of 9.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)-4-isocyanophenyl]-2,7-diphenylcarbazole is sourced from PubChem (CID 140871988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).