5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde

C39H34N4O3 — CID 139260630

IUPAC5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCn1nc2c(-c3ccc(C=O)o3)ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)c2n1
InChIInChI=1S/C39H34N4O3/c1-2-3-4-11-26-42-40-38-33(36-23-20-32(27-44)45-36)21-22-34(39(38)41-42)37-25-24-35(46-37)28-16-18-31(19-17-28)43(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-25,27H,2-4,11,26H2,1H3
InChIKeyFHZZMELXSYRXNT-UHFFFAOYSA-N
MW606.73 g/mol
LogP10.48
Rot. Bonds12

About 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde

5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde (PubChem CID 139260630) has the molecular formula C39H34N4O3 and a molecular weight of 606.73 g/mol. Its IUPAC name is 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde
PubChem CID139260630
Molecular FormulaC39H34N4O3
Molecular Weight606.73 g/mol
Exact Mass606.26
IUPAC Name5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCn1nc2c(-c3ccc(C=O)o3)ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)c2n1
InChIInChI=1S/C39H34N4O3/c1-2-3-4-11-26-42-40-38-33(36-23-20-32(27-44)45-36)21-22-34(39(38)41-42)37-25-24-35(46-37)28-16-18-31(19-17-28)43(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-25,27H,2-4,11,26H2,1H3
InChIKeyFHZZMELXSYRXNT-UHFFFAOYSA-N
XLogP10.48
TPSA77.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.73
LogP ≤ 510.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde (CID 139260630) is 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde is CCCCCCn1nc2c(-c3ccc(C=O)o3)ccc(-c3ccc(-c4ccc(N(c5ccccc5)c5ccccc5)cc4)o3)c2n1.
What is the InChIKey of 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde?
The InChIKey is FHZZMELXSYRXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N4O3/c1-2-3-4-11-26-42-40-38-33(36-23-20-32(27-44)45-36)21-22-34(39(38)41-42)37-25-24-35(46-37)28-16-18-31(19-17-28)43(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-10,12-25,27H,2-4,11,26H2,1H3.
What are the key properties of 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde?
5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde has a molecular weight of 606.73 g/mol, XLogP of 10.48, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-hexyl-7-[5-[4-(N-phenylanilino)phenyl]furan-2-yl]benzotriazol-4-yl]furan-2-carbaldehyde is sourced from PubChem (CID 139260630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).