9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole

C30H25N — CID 141209126

IUPAC9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C30H25N/c1-30(2,3)24-18-14-22(15-19-24)12-13-23-16-20-25(21-17-23)31-28-10-6-4-8-26(28)27-9-5-7-11-29(27)31/h4-11,14-21H,1-3H3
InChIKeyNUUFEPLHTGUZEE-UHFFFAOYSA-N
MW399.54 g/mol
LogP7.48
Rot. Bonds1

About 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole

9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole (PubChem CID 141209126) has the molecular formula C30H25N and a molecular weight of 399.54 g/mol. Its IUPAC name is 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole.

Molecular Properties

Compound Name9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
PubChem CID141209126
Molecular FormulaC30H25N
Molecular Weight399.54 g/mol
Exact Mass399.20
IUPAC Name9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole
SMILESCC(C)(C)c1ccc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C30H25N/c1-30(2,3)24-18-14-22(15-19-24)12-13-23-16-20-25(21-17-23)31-28-10-6-4-8-26(28)27-9-5-7-11-29(27)31/h4-11,14-21H,1-3H3
InChIKeyNUUFEPLHTGUZEE-UHFFFAOYSA-N
XLogP7.48
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole?
The IUPAC name of 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole (CID 141209126) is 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole.
What is the SMILES notation for 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole?
The canonical SMILES for 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole is CC(C)(C)c1ccc(C#Cc2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole?
The InChIKey is NUUFEPLHTGUZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N/c1-30(2,3)24-18-14-22(15-19-24)12-13-23-16-20-25(21-17-23)31-28-10-6-4-8-26(28)27-9-5-7-11-29(27)31/h4-11,14-21H,1-3H3.
What are the key properties of 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole?
9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole has a molecular weight of 399.54 g/mol, XLogP of 7.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[2-(4-tert-butylphenyl)ethynyl]phenyl]carbazole is sourced from PubChem (CID 141209126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).