4-(9-butylcarbazol-3-yl)benzaldehyde

C46H42N2O2 — CID 139177510

IUPAC4-(9-butylcarbazol-3-yl)benzaldehyde
SMILESCCCCn1c2ccccc2c2cc(-c3ccc(C=O)cc3)ccc21.CCCCn1c2ccccc2c2cc(-c3ccc(C=O)cc3)ccc21
InChIInChI=1S/2C23H21NO/c2*1-2-3-14-24-22-7-5-4-6-20(22)21-15-19(12-13-23(21)24)18-10-8-17(16-25)9-11-18/h2*4-13,15-16H,2-3,14H2,1H3
InChIKeyFZPBVZIJUALBKT-UHFFFAOYSA-N
MW654.85 g/mol
LogP12.15
Rot. Bonds10

About 4-(9-butylcarbazol-3-yl)benzaldehyde

4-(9-butylcarbazol-3-yl)benzaldehyde (PubChem CID 139177510) has the molecular formula C46H42N2O2 and a molecular weight of 654.85 g/mol. Its IUPAC name is 4-(9-butylcarbazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-(9-butylcarbazol-3-yl)benzaldehyde
PubChem CID139177510
Molecular FormulaC46H42N2O2
Molecular Weight654.85 g/mol
Exact Mass654.32
IUPAC Name4-(9-butylcarbazol-3-yl)benzaldehyde
SMILESCCCCn1c2ccccc2c2cc(-c3ccc(C=O)cc3)ccc21.CCCCn1c2ccccc2c2cc(-c3ccc(C=O)cc3)ccc21
InChIInChI=1S/2C23H21NO/c2*1-2-3-14-24-22-7-5-4-6-20(22)21-15-19(12-13-23(21)24)18-10-8-17(16-25)9-11-18/h2*4-13,15-16H,2-3,14H2,1H3
InChIKeyFZPBVZIJUALBKT-UHFFFAOYSA-N
XLogP12.15
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.85
LogP ≤ 512.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-(9-butylcarbazol-3-yl)benzaldehyde?
The IUPAC name of 4-(9-butylcarbazol-3-yl)benzaldehyde (CID 139177510) is 4-(9-butylcarbazol-3-yl)benzaldehyde.
What is the SMILES notation for 4-(9-butylcarbazol-3-yl)benzaldehyde?
The canonical SMILES for 4-(9-butylcarbazol-3-yl)benzaldehyde is CCCCn1c2ccccc2c2cc(-c3ccc(C=O)cc3)ccc21.CCCCn1c2ccccc2c2cc(-c3ccc(C=O)cc3)ccc21.
What is the InChIKey of 4-(9-butylcarbazol-3-yl)benzaldehyde?
The InChIKey is FZPBVZIJUALBKT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21NO/c2*1-2-3-14-24-22-7-5-4-6-20(22)21-15-19(12-13-23(21)24)18-10-8-17(16-25)9-11-18/h2*4-13,15-16H,2-3,14H2,1H3.
What are the key properties of 4-(9-butylcarbazol-3-yl)benzaldehyde?
4-(9-butylcarbazol-3-yl)benzaldehyde has a molecular weight of 654.85 g/mol, XLogP of 12.15, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9-butylcarbazol-3-yl)benzaldehyde is sourced from PubChem (CID 139177510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).