(4-heptylphenyl) 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

C42H50N2O2 — CID 71720921

IUPAC(4-heptylphenyl) 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
SMILESCCCCCCCc1ccc(OC(=O)c2cccc(C)c2-c2ccc3c(c2)CN2CN3Cc3cc(CCCCCC)ccc32)cc1
InChIInChI=1S/C42H50N2O2/c1-4-6-8-10-12-15-32-18-22-37(23-19-32)46-42(45)38-17-13-14-31(3)41(38)34-21-25-40-36(27-34)29-44-30-43(40)28-35-26-33(20-24-39(35)44)16-11-9-7-5-2/h13-14,17-27H,4-12,15-16,28-30H2,1-3H3
InChIKeyWHSQUFWYKGIJDM-UHFFFAOYSA-N
MW614.87 g/mol
LogP10.81
Rot. Bonds14

About (4-heptylphenyl) 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

(4-heptylphenyl) 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 71720921) has the molecular formula C42H50N2O2 and a molecular weight of 614.87 g/mol. Its IUPAC name is (4-heptylphenyl) 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 Name(4-heptylphenyl) 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 CID71720921
Molecular FormulaC42H50N2O2
Molecular Weight614.87 g/mol
Exact Mass614.39
IUPAC Name(4-heptylphenyl) 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
SMILESCCCCCCCc1ccc(OC(=O)c2cccc(C)c2-c2ccc3c(c2)CN2CN3Cc3cc(CCCCCC)ccc32)cc1
InChIInChI=1S/C42H50N2O2/c1-4-6-8-10-12-15-32-18-22-37(23-19-32)46-42(45)38-17-13-14-31(3)41(38)34-21-25-40-36(27-34)29-44-30-43(40)28-35-26-33(20-24-39(35)44)16-11-9-7-5-2/h13-14,17-27H,4-12,15-16,28-30H2,1-3H3
InChIKeyWHSQUFWYKGIJDM-UHFFFAOYSA-N
XLogP10.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.87
LogP ≤ 510.81
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 (4-heptylphenyl) 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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-heptylphenyl) 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 (4-heptylphenyl) 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 71720921) is (4-heptylphenyl) 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 (4-heptylphenyl) 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 (4-heptylphenyl) 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 CCCCCCCc1ccc(OC(=O)c2cccc(C)c2-c2ccc3c(c2)CN2CN3Cc3cc(CCCCCC)ccc32)cc1.
What is the InChIKey of (4-heptylphenyl) 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 WHSQUFWYKGIJDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50N2O2/c1-4-6-8-10-12-15-32-18-22-37(23-19-32)46-42(45)38-17-13-14-31(3)41(38)34-21-25-40-36(27-34)29-44-30-43(40)28-35-26-33(20-24-39(35)44)16-11-9-7-5-2/h13-14,17-27H,4-12,15-16,28-30H2,1-3H3.
What are the key properties of (4-heptylphenyl) 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?
(4-heptylphenyl) 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 614.87 g/mol, XLogP of 10.81, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-heptylphenyl) 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 71720921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).