phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate

C35H36N2O2 — CID 71720922

IUPACphenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate
SMILESCCCCCCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)Oc3ccccc3)ccc21
InChIInChI=1S/C35H36N2O2/c1-3-4-5-7-12-26-16-18-32-28(20-26)22-36-24-37(32)23-29-21-27(17-19-33(29)36)34-25(2)11-10-15-31(34)35(38)39-30-13-8-6-9-14-30/h6,8-11,13-21H,3-5,7,12,22-24H2,1-2H3
InChIKeyUJNHDVDSNWBRRF-UHFFFAOYSA-N
MW516.69 g/mol
LogP8.30
Rot. Bonds8

About phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate

phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate (PubChem CID 71720922) has the molecular formula C35H36N2O2 and a molecular weight of 516.69 g/mol. Its IUPAC name is phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate.

Molecular Properties

Compound Namephenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate
PubChem CID71720922
Molecular FormulaC35H36N2O2
Molecular Weight516.69 g/mol
Exact Mass516.28
IUPAC Namephenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate
SMILESCCCCCCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)Oc3ccccc3)ccc21
InChIInChI=1S/C35H36N2O2/c1-3-4-5-7-12-26-16-18-32-28(20-26)22-36-24-37(32)23-29-21-27(17-19-33(29)36)34-25(2)11-10-15-31(34)35(38)39-30-13-8-6-9-14-30/h6,8-11,13-21H,3-5,7,12,22-24H2,1-2H3
InChIKeyUJNHDVDSNWBRRF-UHFFFAOYSA-N
XLogP8.30
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.69
LogP ≤ 58.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
The IUPAC name of phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate (CID 71720922) is phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate.
What is the SMILES notation for phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
The canonical SMILES for phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate is CCCCCCc1ccc2c(c1)CN1CN2Cc2cc(-c3c(C)cccc3C(=O)Oc3ccccc3)ccc21.
What is the InChIKey of phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
The InChIKey is UJNHDVDSNWBRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O2/c1-3-4-5-7-12-26-16-18-32-28(20-26)22-36-24-37(32)23-29-21-27(17-19-33(29)36)34-25(2)11-10-15-31(34)35(38)39-30-13-8-6-9-14-30/h6,8-11,13-21H,3-5,7,12,22-24H2,1-2H3.
What are the key properties of phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate?
phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate has a molecular weight of 516.69 g/mol, XLogP of 8.30, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-(13-hexyl-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl)-3-methylbenzoate is sourced from PubChem (CID 71720922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).