N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine

C48H69N — CID 67951444

IUPACN-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine
SMILESCC/C=C\C(CCC)C1=CCCC(C2CCC(/C(C)=C3\C=CCCC3C(CNC3C=CCCC3)C3=CCC(C4=CCCC=C4)C=C3)CC2)C1
InChIInChI=1S/C48H69N/c1-4-6-17-38(16-5-2)43-20-15-21-44(34-43)41-28-26-37(27-29-41)36(3)46-24-13-14-25-47(46)48(35-49-45-22-11-8-12-23-45)42-32-30-40(31-33-42)39-18-9-7-10-19-39/h6,9,11,13,17-20,22,24,30,32-33,37-38,40-41,44-45,47-49H,4-5,7-8,10,12,14-16,21,23,25-29,31,34-35H2,1-3H3/b17-6-,46-36+
InChIKeyKPXRLBIUCVTSJX-WPQWWMTKSA-N
MW660.09 g/mol
LogP13.28
Rot. Bonds13

About N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine

N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine (PubChem CID 67951444) has the molecular formula C48H69N and a molecular weight of 660.09 g/mol. Its IUPAC name is N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine.

Molecular Properties

Compound NameN-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine
PubChem CID67951444
Molecular FormulaC48H69N
Molecular Weight660.09 g/mol
Exact Mass659.54
IUPAC NameN-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine
SMILESCC/C=C\C(CCC)C1=CCCC(C2CCC(/C(C)=C3\C=CCCC3C(CNC3C=CCCC3)C3=CCC(C4=CCCC=C4)C=C3)CC2)C1
InChIInChI=1S/C48H69N/c1-4-6-17-38(16-5-2)43-20-15-21-44(34-43)41-28-26-37(27-29-41)36(3)46-24-13-14-25-47(46)48(35-49-45-22-11-8-12-23-45)42-32-30-40(31-33-42)39-18-9-7-10-19-39/h6,9,11,13,17-20,22,24,30,32-33,37-38,40-41,44-45,47-49H,4-5,7-8,10,12,14-16,21,23,25-29,31,34-35H2,1-3H3/b17-6-,46-36+
InChIKeyKPXRLBIUCVTSJX-WPQWWMTKSA-N
XLogP13.28
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.09
LogP ≤ 513.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine 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 N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine?
The IUPAC name of N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine (CID 67951444) is N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine.
What is the SMILES notation for N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine?
The canonical SMILES for N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine is CC/C=C\C(CCC)C1=CCCC(C2CCC(/C(C)=C3\C=CCCC3C(CNC3C=CCCC3)C3=CCC(C4=CCCC=C4)C=C3)CC2)C1.
What is the InChIKey of N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine?
The InChIKey is KPXRLBIUCVTSJX-WPQWWMTKSA-N. The full InChI is InChI=1S/C48H69N/c1-4-6-17-38(16-5-2)43-20-15-21-44(34-43)41-28-26-37(27-29-41)36(3)46-24-13-14-25-47(46)48(35-49-45-22-11-8-12-23-45)42-32-30-40(31-33-42)39-18-9-7-10-19-39/h6,9,11,13,17-20,22,24,30,32-33,37-38,40-41,44-45,47-49H,4-5,7-8,10,12,14-16,21,23,25-29,31,34-35H2,1-3H3/b17-6-,46-36+.
What are the key properties of N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine?
N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine has a molecular weight of 660.09 g/mol, XLogP of 13.28, 13 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-cyclohexa-1,5-dien-1-ylcyclohexa-1,5-dien-1-yl)-2-[(2E)-2-[1-[4-[3-[(Z)-oct-5-en-4-yl]cyclohex-3-en-1-yl]cyclohexyl]ethylidene]cyclohex-3-en-1-yl]ethyl]cyclohex-2-en-1-amine is sourced from PubChem (CID 67951444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).