[4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol

C34H29NO2 — CID 121298137

IUPAC[4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol
SMILESCCCCn1c2cc(C#Cc3ccc(CO)cc3)ccc2c2ccc(C#Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C34H29NO2/c1-3-4-21-35-33-22-27(9-5-25-7-11-29(24-36)12-8-25)15-19-31(33)32-20-16-28(23-34(32)35)10-6-26-13-17-30(37-2)18-14-26/h7-8,11-20,22-23,36H,3-4,21,24H2,1-2H3
InChIKeyPEGFEWZLWCVKSC-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.90
Rot. Bonds5

About [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol

[4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol (PubChem CID 121298137) has the molecular formula C34H29NO2 and a molecular weight of 483.61 g/mol. Its IUPAC name is [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol.

Molecular Properties

Compound Name[4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol
PubChem CID121298137
Molecular FormulaC34H29NO2
Molecular Weight483.61 g/mol
Exact Mass483.22
IUPAC Name[4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol
SMILESCCCCn1c2cc(C#Cc3ccc(CO)cc3)ccc2c2ccc(C#Cc3ccc(OC)cc3)cc21
InChIInChI=1S/C34H29NO2/c1-3-4-21-35-33-22-27(9-5-25-7-11-29(24-36)12-8-25)15-19-31(33)32-20-16-28(23-34(32)35)10-6-26-13-17-30(37-2)18-14-26/h7-8,11-20,22-23,36H,3-4,21,24H2,1-2H3
InChIKeyPEGFEWZLWCVKSC-UHFFFAOYSA-N
XLogP6.90
TPSA34.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol?
The IUPAC name of [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol (CID 121298137) is [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol.
What is the SMILES notation for [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol?
The canonical SMILES for [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol is CCCCn1c2cc(C#Cc3ccc(CO)cc3)ccc2c2ccc(C#Cc3ccc(OC)cc3)cc21.
What is the InChIKey of [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol?
The InChIKey is PEGFEWZLWCVKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29NO2/c1-3-4-21-35-33-22-27(9-5-25-7-11-29(24-36)12-8-25)15-19-31(33)32-20-16-28(23-34(32)35)10-6-26-13-17-30(37-2)18-14-26/h7-8,11-20,22-23,36H,3-4,21,24H2,1-2H3.
What are the key properties of [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol?
[4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol has a molecular weight of 483.61 g/mol, XLogP of 6.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[9-butyl-7-[2-(4-methoxyphenyl)ethynyl]carbazol-2-yl]ethynyl]phenyl]methanol is sourced from PubChem (CID 121298137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).