9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole

C32H31N3 — CID 101105073

IUPAC9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
SMILESCCCCCCn1c2ccc(/C=C/c3ccncc3)cc2c2cc(/C=C/c3ccncc3)ccc21
InChIInChI=1S/C32H31N3/c1-2-3-4-5-22-35-31-12-10-27(8-6-25-14-18-33-19-15-25)23-29(31)30-24-28(11-13-32(30)35)9-7-26-16-20-34-21-17-26/h6-21,23-24H,2-5,22H2,1H3/b8-6+,9-7+
InChIKeyAYJDNWICYVPBAD-CDJQDVQCSA-N
MW457.62 g/mol
LogP8.51
Rot. Bonds9

About 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole

9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole (PubChem CID 101105073) has the molecular formula C32H31N3 and a molecular weight of 457.62 g/mol. Its IUPAC name is 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole.

Molecular Properties

Compound Name9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
PubChem CID101105073
Molecular FormulaC32H31N3
Molecular Weight457.62 g/mol
Exact Mass457.25
IUPAC Name9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole
SMILESCCCCCCn1c2ccc(/C=C/c3ccncc3)cc2c2cc(/C=C/c3ccncc3)ccc21
InChIInChI=1S/C32H31N3/c1-2-3-4-5-22-35-31-12-10-27(8-6-25-14-18-33-19-15-25)23-29(31)30-24-28(11-13-32(30)35)9-7-26-16-20-34-21-17-26/h6-21,23-24H,2-5,22H2,1H3/b8-6+,9-7+
InChIKeyAYJDNWICYVPBAD-CDJQDVQCSA-N
XLogP8.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole?
The IUPAC name of 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole (CID 101105073) is 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole.
What is the SMILES notation for 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole?
The canonical SMILES for 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole is CCCCCCn1c2ccc(/C=C/c3ccncc3)cc2c2cc(/C=C/c3ccncc3)ccc21.
What is the InChIKey of 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole?
The InChIKey is AYJDNWICYVPBAD-CDJQDVQCSA-N. The full InChI is InChI=1S/C32H31N3/c1-2-3-4-5-22-35-31-12-10-27(8-6-25-14-18-33-19-15-25)23-29(31)30-24-28(11-13-32(30)35)9-7-26-16-20-34-21-17-26/h6-21,23-24H,2-5,22H2,1H3/b8-6+,9-7+.
What are the key properties of 9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole?
9-hexyl-3,6-bis[(E)-2-pyridin-4-ylethenyl]carbazole has a molecular weight of 457.62 g/mol, XLogP of 8.51, 9 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[(E)-2-pyridin-4-ylethenyl]carbazole is sourced from PubChem (CID 101105073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).