9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole

C54H42N4 — CID 59501160

IUPAC9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccccc4-c4ccccc4-c4ccc(-n5nc(-c6ccccc6)nc5-c5ccccc5)cc4)ccc32)cc1
InChIInChI=1S/C54H42N4/c1-54(2,3)41-29-33-42(34-30-41)57-50-25-15-14-24-48(50)49-36-40(28-35-51(49)57)45-21-11-13-23-47(45)46-22-12-10-20-44(46)37-26-31-43(32-27-37)58-53(39-18-8-5-9-19-39)55-52(56-58)38-16-6-4-7-17-38/h4-36H,1-3H3
InChIKeyNTXOCSCURRYRND-UHFFFAOYSA-N
MW746.96 g/mol
LogP14.00
Rot. Bonds7

About 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole

9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole (PubChem CID 59501160) has the molecular formula C54H42N4 and a molecular weight of 746.96 g/mol. Its IUPAC name is 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole.

Molecular Properties

Compound Name9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole
PubChem CID59501160
Molecular FormulaC54H42N4
Molecular Weight746.96 g/mol
Exact Mass746.34
IUPAC Name9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccccc4-c4ccccc4-c4ccc(-n5nc(-c6ccccc6)nc5-c5ccccc5)cc4)ccc32)cc1
InChIInChI=1S/C54H42N4/c1-54(2,3)41-29-33-42(34-30-41)57-50-25-15-14-24-48(50)49-36-40(28-35-51(49)57)45-21-11-13-23-47(45)46-22-12-10-20-44(46)37-26-31-43(32-27-37)58-53(39-18-8-5-9-19-39)55-52(56-58)38-16-6-4-7-17-38/h4-36H,1-3H3
InChIKeyNTXOCSCURRYRND-UHFFFAOYSA-N
XLogP14.00
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 514.00
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-[5-(4-tert-butylphenyl)-3-phenyl-1,2,4-triazol-1-yl]phenyl]carbazole
CID 59500034
3-[2-[2-[4-[3,5-bis(4-methylphenyl)-1,2,4-triazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501297
9-[4-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501295
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-[2-[2-[4-[5-(4-tert-butylphenyl)-3-phenylpyrazol-1-yl]phenyl]phenyl]phenyl]-9-phenylcarbazole
CID 59501207
9-[4-[3,5-bis(4-phenylphenyl)-1,2,4-triazol-1-yl]phenyl]carbazole
CID 59500053
3-(3,5-dimethylphenyl)-9-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]carbazole
CID 59499933
3-tert-butyl-9-[4-[2-[2-[4-(3,5-diphenylpyrazol-1-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 59501172
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
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

Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole?
The IUPAC name of 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole (CID 59501160) is 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole.
What is the SMILES notation for 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole?
The canonical SMILES for 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole is CC(C)(C)c1ccc(-n2c3ccccc3c3cc(-c4ccccc4-c4ccccc4-c4ccc(-n5nc(-c6ccccc6)nc5-c5ccccc5)cc4)ccc32)cc1.
What is the InChIKey of 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole?
The InChIKey is NTXOCSCURRYRND-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42N4/c1-54(2,3)41-29-33-42(34-30-41)57-50-25-15-14-24-48(50)49-36-40(28-35-51(49)57)45-21-11-13-23-47(45)46-22-12-10-20-44(46)37-26-31-43(32-27-37)58-53(39-18-8-5-9-19-39)55-52(56-58)38-16-6-4-7-17-38/h4-36H,1-3H3.
What are the key properties of 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole?
9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole has a molecular weight of 746.96 g/mol, XLogP of 14.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butylphenyl)-3-[2-[2-[4-(3,5-diphenyl-1,2,4-triazol-1-yl)phenyl]phenyl]phenyl]carbazole is sourced from PubChem (CID 59501160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).