2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole

C28H21ClN4 — CID 163416253

IUPAC2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole
SMILESCC1(Cl)N=C(c2ccccc2)NC(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)=N1
InChIInChI=1S/C28H21ClN4/c1-28(29)31-26(19-10-4-2-5-11-19)30-27(32-28)20-16-17-23-22-14-8-9-15-24(22)33(25(23)18-20)21-12-6-3-7-13-21/h2-18H,1H3,(H,30,31,32)
InChIKeyAERAGIIRQKHXKQ-UHFFFAOYSA-N
MW448.96 g/mol
LogP6.49
Rot. Bonds3

About 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole

2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole (PubChem CID 163416253) has the molecular formula C28H21ClN4 and a molecular weight of 448.96 g/mol. Its IUPAC name is 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole.

Molecular Properties

Compound Name2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole
PubChem CID163416253
Molecular FormulaC28H21ClN4
Molecular Weight448.96 g/mol
Exact Mass448.15
IUPAC Name2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole
SMILESCC1(Cl)N=C(c2ccccc2)NC(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)=N1
InChIInChI=1S/C28H21ClN4/c1-28(29)31-26(19-10-4-2-5-11-19)30-27(32-28)20-16-17-23-22-14-8-9-15-24(22)33(25(23)18-20)21-12-6-3-7-13-21/h2-18H,1H3,(H,30,31,32)
InChIKeyAERAGIIRQKHXKQ-UHFFFAOYSA-N
XLogP6.49
TPSA41.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.96
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(6,9-diphenylcarbazol-3-yl)-6,9-diphenylcarbazole;3,9-diphenyl-6-(9-phenylcarbazol-2-yl)carbazole;9-phenyl-3-(9-phenylcarbazol-2-yl)-6-(4-phenylphenyl)carbazole
CID 161163873
2-(9-phenylcarbazol-2-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 142356248
6-(4-carbazol-9-ylphenyl)-2,9-diphenylcarbazole
CID 126682018
6-(9-phenylcarbazol-3-yl)-2,9-bis(4-phenylphenyl)carbazole
CID 137400811
3,6-diphenyl-9-[4-(9-phenylcarbazol-2-yl)phenyl]carbazole
CID 118084405
2,7-diphenyl-9-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole
CID 166037407
3-(9-phenylcarbazol-2-yl)-9-[4-[2-[9-[4-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]carbazole
CID 137420846
3-(4-carbazol-9-ylphenyl)-5,11-diphenylindolo[3,2-b]carbazole
CID 134194444
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
2-[3-[3,5-bis(9-phenylcarbazol-2-yl)phenyl]-5-(9-phenylcarbazol-2-yl)phenyl]-9-phenylcarbazole
CID 59858750
2-carbazol-9-yl-9-[9-[4-(4-phenylphenyl)phenyl]carbazol-2-yl]carbazole
CID 170659707
3,5-diphenyl-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 168727773

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole?
The IUPAC name of 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole (CID 163416253) is 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole.
What is the SMILES notation for 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole?
The canonical SMILES for 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole is CC1(Cl)N=C(c2ccccc2)NC(c2ccc3c4ccccc4n(-c4ccccc4)c3c2)=N1.
What is the InChIKey of 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole?
The InChIKey is AERAGIIRQKHXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClN4/c1-28(29)31-26(19-10-4-2-5-11-19)30-27(32-28)20-16-17-23-22-14-8-9-15-24(22)33(25(23)18-20)21-12-6-3-7-13-21/h2-18H,1H3,(H,30,31,32).
What are the key properties of 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole?
2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole has a molecular weight of 448.96 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-4-methyl-6-phenyl-1H-1,3,5-triazin-2-yl)-9-phenylcarbazole is sourced from PubChem (CID 163416253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).