3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole

C52H38N4 — CID 59501297

IUPAC3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)n(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H38N4/c1-35-20-24-38(25-21-35)51-53-52(39-26-22-36(2)23-27-39)56(54-51)42-31-28-37(29-32-42)43-14-6-8-16-45(43)46-17-9-7-15-44(46)40-30-33-50-48(34-40)47-18-10-11-19-49(47)55(50)41-12-4-3-5-13-41/h3-34H,1-2H3
InChIKeyWIVCAXVSAYNISL-UHFFFAOYSA-N
MW718.90 g/mol
LogP13.32
Rot. Bonds7

About 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole

3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole (PubChem CID 59501297) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole.

Molecular Properties

Compound Name3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
PubChem CID59501297
Molecular FormulaC52H38N4
Molecular Weight718.90 g/mol
Exact Mass718.31
IUPAC Name3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
SMILESCc1ccc(-c2nc(-c3ccc(C)cc3)n(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)n2)cc1
InChIInChI=1S/C52H38N4/c1-35-20-24-38(25-21-35)51-53-52(39-26-22-36(2)23-27-39)56(54-51)42-31-28-37(29-32-42)43-14-6-8-16-45(43)46-17-9-7-15-44(46)40-30-33-50-48(34-40)47-18-10-11-19-49(47)55(50)41-12-4-3-5-13-41/h3-34H,1-2H3
InChIKeyWIVCAXVSAYNISL-UHFFFAOYSA-N
XLogP13.32
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 513.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[2-[4-[5-(4-methylphenyl)-3-phenyl-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501332
9-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501295
9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole
CID 59501160
3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]-6-naphthalen-1-yl-9-phenylcarbazole
CID 59501290
3-(3,5-dimethylphenyl)-9-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]carbazole
CID 59499933
9-[4-[3,5-bis(4-phenylphenyl)-1,2,4-triazol-1-yl]phenyl]carbazole
CID 59500053
3-[2-[2-(4-carbazol-9-ylphenyl)phenyl]phenyl]-9-phenylcarbazole
CID 118404981
9-(3-carbazol-9-ylphenyl)-3-(2,5-diphenyl-1,2,4-triazol-3-yl)carbazole
CID 121241285
9-[4-[2-[2-[4-(3,5-dinaphthalen-2-yl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501300
3-[9-[4-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 144597211
9-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]-3,6-bis(3-phenylphenyl)carbazole;9-[4-[5-(4-naphthalen-2-ylphenyl)-3-phenyl-1,2,4-triazol-1-yl]phenyl]carbazole;9-[4-[3-phenyl-5-(3-phenylphenyl)-1,2,4-triazol-1-yl]phenyl]carbazole
CID 159980819
9-[4-[5-(4-tert-butylphenyl)-3-phenyl-1,2,4-triazol-1-yl]phenyl]carbazole
CID 59500034

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?
The IUPAC name of 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole (CID 59501297) is 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole.
What is the SMILES notation for 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?
The canonical SMILES for 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole is Cc1ccc(-c2nc(-c3ccc(C)cc3)n(-c3ccc(-c4ccccc4-c4ccccc4-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3)n2)cc1.
What is the InChIKey of 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?
The InChIKey is WIVCAXVSAYNISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H38N4/c1-35-20-24-38(25-21-35)51-53-52(39-26-22-36(2)23-27-39)56(54-51)42-31-28-37(29-32-42)43-14-6-8-16-45(43)46-17-9-7-15-44(46)40-30-33-50-48(34-40)47-18-10-11-19-49(47)55(50)41-12-4-3-5-13-41/h3-34H,1-2H3.
What are the key properties of 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole?
3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole has a molecular weight of 718.90 g/mol, XLogP of 13.32, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole is sourced from PubChem (CID 59501297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).