9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione

C38H50N6O2 — CID 62706599

IUPAC9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
SMILESCCCCCCn1c(=O)c2cc3c(CCCCC)nnc4c3c3c(cc5c(CCCCC)nnc1c5c23)c(=O)n4CCCCCC
InChIInChI=1S/C38H50N6O2/c1-5-9-13-17-21-43-35-33-25(29(39-41-35)19-15-11-7-3)24-28-32-31(33)27(37(43)45)23-26-30(20-16-12-8-4)40-42-36(34(26)32)44(38(28)46)22-18-14-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyJOXVVTNESAAPBE-UHFFFAOYSA-N
MW622.86 g/mol
LogP8.86
Rot. Bonds18

About 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione

9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione (PubChem CID 62706599) has the molecular formula C38H50N6O2 and a molecular weight of 622.86 g/mol. Its IUPAC name is 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione.

Molecular Properties

Compound Name9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
PubChem CID62706599
Molecular FormulaC38H50N6O2
Molecular Weight622.86 g/mol
Exact Mass622.40
IUPAC Name9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
SMILESCCCCCCn1c(=O)c2cc3c(CCCCC)nnc4c3c3c(cc5c(CCCCC)nnc1c5c23)c(=O)n4CCCCCC
InChIInChI=1S/C38H50N6O2/c1-5-9-13-17-21-43-35-33-25(29(39-41-35)19-15-11-7-3)24-28-32-31(33)27(37(43)45)23-26-30(20-16-12-8-4)40-42-36(34(26)32)44(38(28)46)22-18-14-10-6-2/h23-24H,5-22H2,1-4H3
InChIKeyJOXVVTNESAAPBE-UHFFFAOYSA-N
XLogP8.86
TPSA95.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.86
LogP ≤ 58.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
The IUPAC name of 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione (CID 62706599) is 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione.
What is the SMILES notation for 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
The canonical SMILES for 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione is CCCCCCn1c(=O)c2cc3c(CCCCC)nnc4c3c3c(cc5c(CCCCC)nnc1c5c23)c(=O)n4CCCCCC.
What is the InChIKey of 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
The InChIKey is JOXVVTNESAAPBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N6O2/c1-5-9-13-17-21-43-35-33-25(29(39-41-35)19-15-11-7-3)24-28-32-31(33)27(37(43)45)23-26-30(20-16-12-8-4)40-42-36(34(26)32)44(38(28)46)22-18-14-10-6-2/h23-24H,5-22H2,1-4H3.
What are the key properties of 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione?
9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione has a molecular weight of 622.86 g/mol, XLogP of 8.86, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9,18-dihexyl-5,14-dipentyl-6,7,9,15,16,18-hexazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione is sourced from PubChem (CID 62706599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).