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

C37H36N4O2 — CID 139256567

IUPAC5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCCCn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc(-c3ccc(C=O)o3)c2n1
InChIInChI=1S/C37H36N4O2/c1-2-3-4-5-6-13-26-40-38-36-33(23-24-34(37(36)39-40)35-25-22-32(27-42)43-35)28-18-20-31(21-19-28)41(29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-12,14-25,27H,2-6,13,26H2,1H3
InChIKeyJOZGKEYLTLOCJD-UHFFFAOYSA-N
MW568.72 g/mol
LogP10.00
Rot. Bonds13

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

5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde (PubChem CID 139256567) has the molecular formula C37H36N4O2 and a molecular weight of 568.72 g/mol. Its IUPAC name is 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde.

Molecular Properties

Compound Name5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde
PubChem CID139256567
Molecular FormulaC37H36N4O2
Molecular Weight568.72 g/mol
Exact Mass568.28
IUPAC Name5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde
SMILESCCCCCCCCn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc(-c3ccc(C=O)o3)c2n1
InChIInChI=1S/C37H36N4O2/c1-2-3-4-5-6-13-26-40-38-36-33(23-24-34(37(36)39-40)35-25-22-32(27-42)43-35)28-18-20-31(21-19-28)41(29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-12,14-25,27H,2-6,13,26H2,1H3
InChIKeyJOZGKEYLTLOCJD-UHFFFAOYSA-N
XLogP10.00
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 510.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde?
The IUPAC name of 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde (CID 139256567) is 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde.
What is the SMILES notation for 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde?
The canonical SMILES for 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde is CCCCCCCCn1nc2c(-c3ccc(N(c4ccccc4)c4ccccc4)cc3)ccc(-c3ccc(C=O)o3)c2n1.
What is the InChIKey of 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde?
The InChIKey is JOZGKEYLTLOCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N4O2/c1-2-3-4-5-6-13-26-40-38-36-33(23-24-34(37(36)39-40)35-25-22-32(27-42)43-35)28-18-20-31(21-19-28)41(29-14-9-7-10-15-29)30-16-11-8-12-17-30/h7-12,14-25,27H,2-6,13,26H2,1H3.
What are the key properties of 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde?
5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde has a molecular weight of 568.72 g/mol, XLogP of 10.00, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-octyl-7-[4-(N-phenylanilino)phenyl]benzotriazol-4-yl]furan-2-carbaldehyde is sourced from PubChem (CID 139256567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).