18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

C32H28N2O — CID 25109903

IUPAC18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ccn1CCCCc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIInChI=1S/C32H28N2O/c33-32-31-28(20-22-34(32)21-10-9-13-23-11-3-1-4-12-23)35-27-19-18-24-14-7-8-17-26(24)30(27)29(31)25-15-5-2-6-16-25/h1-8,11-12,14-20,22,29,33H,9-10,13,21H2/b33-32-
InChIKeyGVHLOOXQSXQGBA-KARKAFJISA-N
MW456.59 g/mol
LogP7.43
Rot. Bonds6

About 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine

18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (PubChem CID 25109903) has the molecular formula C32H28N2O and a molecular weight of 456.59 g/mol. Its IUPAC name is 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.

Molecular Properties

Compound Name18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
PubChem CID25109903
Molecular FormulaC32H28N2O
Molecular Weight456.59 g/mol
Exact Mass456.22
IUPAC Name18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine
SMILES[H]/N=c1/c2c(ccn1CCCCc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1
InChIInChI=1S/C32H28N2O/c33-32-31-28(20-22-34(32)21-10-9-13-23-11-3-1-4-12-23)35-27-19-18-24-14-7-8-17-26(24)30(27)29(31)25-15-5-2-6-16-25/h1-8,11-12,14-20,22,29,33H,9-10,13,21H2/b33-32-
InChIKeyGVHLOOXQSXQGBA-KARKAFJISA-N
XLogP7.43
TPSA38.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The IUPAC name of 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine (CID 25109903) is 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine.
What is the SMILES notation for 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The canonical SMILES for 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is [H]/N=c1/c2c(ccn1CCCCc1ccccc1)Oc1ccc3ccccc3c1C2c1ccccc1.
What is the InChIKey of 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
The InChIKey is GVHLOOXQSXQGBA-KARKAFJISA-N. The full InChI is InChI=1S/C32H28N2O/c33-32-31-28(20-22-34(32)21-10-9-13-23-11-3-1-4-12-23)35-27-19-18-24-14-7-8-17-26(24)30(27)29(31)25-15-5-2-6-16-25/h1-8,11-12,14-20,22,29,33H,9-10,13,21H2/b33-32-.
What are the key properties of 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine?
18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine has a molecular weight of 456.59 g/mol, XLogP of 7.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-phenyl-15-(4-phenylbutyl)-11-oxa-15-azatetracyclo[8.8.0.02,7.012,17]octadeca-1(10),2,4,6,8,12(17),13-heptaen-16-imine is sourced from PubChem (CID 25109903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).