9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole

C38H42N2 — CID 102454890

IUPAC9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole
SMILESCCCCCCn1c2ccccc2c2cc(/C=C/c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21
InChIInChI=1S/C38H42N2/c1-3-5-7-13-25-39-35-17-11-9-15-31(35)33-27-29(21-23-37(33)39)19-20-30-22-24-38-34(28-30)32-16-10-12-18-36(32)40(38)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3/b20-19+
InChIKeyOYPKUJZPFDBWKL-FMQUCBEESA-N
MW526.77 g/mol
LogP11.23
Rot. Bonds12

About 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole

9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole (PubChem CID 102454890) has the molecular formula C38H42N2 and a molecular weight of 526.77 g/mol. Its IUPAC name is 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole.

Molecular Properties

Compound Name9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole
PubChem CID102454890
Molecular FormulaC38H42N2
Molecular Weight526.77 g/mol
Exact Mass526.33
IUPAC Name9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole
SMILESCCCCCCn1c2ccccc2c2cc(/C=C/c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21
InChIInChI=1S/C38H42N2/c1-3-5-7-13-25-39-35-17-11-9-15-31(35)33-27-29(21-23-37(33)39)19-20-30-22-24-38-34(28-30)32-16-10-12-18-36(32)40(38)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3/b20-19+
InChIKeyOYPKUJZPFDBWKL-FMQUCBEESA-N
XLogP11.23
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 511.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole?
The IUPAC name of 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole (CID 102454890) is 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole.
What is the SMILES notation for 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole?
The canonical SMILES for 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole is CCCCCCn1c2ccccc2c2cc(/C=C/c3ccc4c(c3)c3ccccc3n4CCCCCC)ccc21.
What is the InChIKey of 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole?
The InChIKey is OYPKUJZPFDBWKL-FMQUCBEESA-N. The full InChI is InChI=1S/C38H42N2/c1-3-5-7-13-25-39-35-17-11-9-15-31(35)33-27-29(21-23-37(33)39)19-20-30-22-24-38-34(28-30)32-16-10-12-18-36(32)40(38)26-14-8-6-4-2/h9-12,15-24,27-28H,3-8,13-14,25-26H2,1-2H3/b20-19+.
What are the key properties of 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole?
9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole has a molecular weight of 526.77 g/mol, XLogP of 11.23, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hexyl-3-[(E)-2-(9-hexylcarbazol-3-yl)ethenyl]carbazole is sourced from PubChem (CID 102454890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).