4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde

C50H46N2O2 — CID 139177508

IUPAC4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde
SMILESCCCCn1c2ccccc2c2cc(/C=C/c3ccc(C=O)cc3)ccc21.CCCCn1c2ccccc2c2cc(/C=C/c3ccc(C=O)cc3)ccc21
InChIInChI=1S/2C25H23NO/c2*1-2-3-16-26-24-7-5-4-6-22(24)23-17-20(14-15-25(23)26)11-8-19-9-12-21(18-27)13-10-19/h2*4-15,17-18H,2-3,16H2,1H3/b2*11-8+
InChIKeyDSIIKVIKNWRVRX-HWKWQWKKSA-N
MW706.93 g/mol
LogP13.15
Rot. Bonds12

About 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde

4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde (PubChem CID 139177508) has the molecular formula C50H46N2O2 and a molecular weight of 706.93 g/mol. Its IUPAC name is 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde.

Molecular Properties

Compound Name4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde
PubChem CID139177508
Molecular FormulaC50H46N2O2
Molecular Weight706.93 g/mol
Exact Mass706.36
IUPAC Name4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde
SMILESCCCCn1c2ccccc2c2cc(/C=C/c3ccc(C=O)cc3)ccc21.CCCCn1c2ccccc2c2cc(/C=C/c3ccc(C=O)cc3)ccc21
InChIInChI=1S/2C25H23NO/c2*1-2-3-16-26-24-7-5-4-6-22(24)23-17-20(14-15-25(23)26)11-8-19-9-12-21(18-27)13-10-19/h2*4-15,17-18H,2-3,16H2,1H3/b2*11-8+
InChIKeyDSIIKVIKNWRVRX-HWKWQWKKSA-N
XLogP13.15
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.93
LogP ≤ 513.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-ethyl-9H-carbazole-3-carbaldehyde
CID 82055
EG-018
CID 118796466
9-Methyl-9H-carbazole-3-carbaldehyde
CID 610666
3,6-Diacetyl-9-ethylcarbazole
CID 622083
9-Methyl-9H-carbazole-2-carbaldehyde
CID 3152662
(9-pentyl-9H-carbazol-3-yl)(piperidin-1-yl)methanone
CID 46871949
N,N-diethyl-9-pentyl-9H-carbazole-3-carboxamide
CID 56650683
N-(1-adamantyl)-9-pentyl-9H-carbazole-3-carboxamide
CID 56651017
[9-(3-Methoxypropyl)carbazol-3-yl]-piperidin-1-ylmethanone
CID 56651354
(9-Pentylcarbazol-3-yl)-phenylmethanone
CID 56651356
(9-Ethylcarbazol-3-yl)-(4-methylnaphthalen-1-yl)methanone
CID 56651693
1-[[4-[2-(dimethylcarbamoyl)phenyl]phenyl]methyl]-2,3-dimethyl-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71074751

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde?
The IUPAC name of 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde (CID 139177508) is 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde.
What is the SMILES notation for 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde?
The canonical SMILES for 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde is CCCCn1c2ccccc2c2cc(/C=C/c3ccc(C=O)cc3)ccc21.CCCCn1c2ccccc2c2cc(/C=C/c3ccc(C=O)cc3)ccc21.
What is the InChIKey of 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde?
The InChIKey is DSIIKVIKNWRVRX-HWKWQWKKSA-N. The full InChI is InChI=1S/2C25H23NO/c2*1-2-3-16-26-24-7-5-4-6-22(24)23-17-20(14-15-25(23)26)11-8-19-9-12-21(18-27)13-10-19/h2*4-15,17-18H,2-3,16H2,1H3/b2*11-8+.
What are the key properties of 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde?
4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde has a molecular weight of 706.93 g/mol, XLogP of 13.15, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(9-butylcarbazol-3-yl)ethenyl]benzaldehyde is sourced from PubChem (CID 139177508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).