9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole

C48H35N3 — CID 101105071

IUPAC9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole
SMILESCCCCCCn1c2ccc(C#Cc3ccc(C#Cc4ccncc4)cc3)cc2c2cc(C#Cc3ccc(C#Cc4ccncc4)cc3)ccc21
InChIInChI=1S/C48H35N3/c1-2-3-4-5-34-51-47-24-22-43(20-18-39-10-6-37(7-11-39)14-16-41-26-30-49-31-27-41)35-45(47)46-36-44(23-25-48(46)51)21-19-40-12-8-38(9-13-40)15-17-42-28-32-50-33-29-42/h6-13,22-33,35-36H,2-5,34H2,1H3
InChIKeyGLKFSEFRQQSQHK-UHFFFAOYSA-N
MW653.83 g/mol
LogP9.76
Rot. Bonds5

About 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole

9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole (PubChem CID 101105071) has the molecular formula C48H35N3 and a molecular weight of 653.83 g/mol. Its IUPAC name is 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole.

Molecular Properties

Compound Name9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole
PubChem CID101105071
Molecular FormulaC48H35N3
Molecular Weight653.83 g/mol
Exact Mass653.28
IUPAC Name9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole
SMILESCCCCCCn1c2ccc(C#Cc3ccc(C#Cc4ccncc4)cc3)cc2c2cc(C#Cc3ccc(C#Cc4ccncc4)cc3)ccc21
InChIInChI=1S/C48H35N3/c1-2-3-4-5-34-51-47-24-22-43(20-18-39-10-6-37(7-11-39)14-16-41-26-30-49-31-27-41)35-45(47)46-36-44(23-25-48(46)51)21-19-40-12-8-38(9-13-40)15-17-42-28-32-50-33-29-42/h6-13,22-33,35-36H,2-5,34H2,1H3
InChIKeyGLKFSEFRQQSQHK-UHFFFAOYSA-N
XLogP9.76
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole?
The IUPAC name of 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole (CID 101105071) is 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole.
What is the SMILES notation for 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole?
The canonical SMILES for 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole is CCCCCCn1c2ccc(C#Cc3ccc(C#Cc4ccncc4)cc3)cc2c2cc(C#Cc3ccc(C#Cc4ccncc4)cc3)ccc21.
What is the InChIKey of 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole?
The InChIKey is GLKFSEFRQQSQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H35N3/c1-2-3-4-5-34-51-47-24-22-43(20-18-39-10-6-37(7-11-39)14-16-41-26-30-49-31-27-41)35-45(47)46-36-44(23-25-48(46)51)21-19-40-12-8-38(9-13-40)15-17-42-28-32-50-33-29-42/h6-13,22-33,35-36H,2-5,34H2,1H3.
What are the key properties of 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole?
9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole has a molecular weight of 653.83 g/mol, XLogP of 9.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-3,6-bis[2-[4-(2-pyridin-4-ylethynyl)phenyl]ethynyl]carbazole is sourced from PubChem (CID 101105071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).