(Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine

C40H53N — CID 88530227

IUPAC(Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine
SMILES[H]/N=C/C=C\CCC1=CC(C2=C3C=CCCC3C(C3C=CC(C4=C(C(/C=C\C=C)=C/C)CCCC4)CC3)CC2)CCC1
InChIInChI=1S/C40H53N/c1-3-5-16-31(4-2)35-18-8-9-19-36(35)32-22-24-33(25-23-32)37-26-27-38(40-21-11-10-20-39(37)40)34-17-13-15-30(29-34)14-7-6-12-28-41/h3-6,11-12,16,21-22,24,28-29,32-34,37,39,41H,1,7-10,13-15,17-20,23,25-27H2,2H3/b12-6-,16-5-,31-4+,41-28+
InChIKeyDLAOUCIPKOZOEU-JTBDLRPLSA-N
MW547.87 g/mol
LogP11.51
Rot. Bonds10

About (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine

(Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine (PubChem CID 88530227) has the molecular formula C40H53N and a molecular weight of 547.87 g/mol. Its IUPAC name is (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine.

Molecular Properties

Compound Name(Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine
PubChem CID88530227
Molecular FormulaC40H53N
Molecular Weight547.87 g/mol
Exact Mass547.42
IUPAC Name(Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine
SMILES[H]/N=C/C=C\CCC1=CC(C2=C3C=CCCC3C(C3C=CC(C4=C(C(/C=C\C=C)=C/C)CCCC4)CC3)CC2)CCC1
InChIInChI=1S/C40H53N/c1-3-5-16-31(4-2)35-18-8-9-19-36(35)32-22-24-33(25-23-32)37-26-27-38(40-21-11-10-20-39(37)40)34-17-13-15-30(29-34)14-7-6-12-28-41/h3-6,11-12,16,21-22,24,28-29,32-34,37,39,41H,1,7-10,13-15,17-20,23,25-27H2,2H3/b12-6-,16-5-,31-4+,41-28+
InChIKeyDLAOUCIPKOZOEU-JTBDLRPLSA-N
XLogP11.51
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.87
LogP ≤ 511.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine with MolForge

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Related Compounds

3-[(1R)-3-[4-[4-(1,2,4a,7,8,8a-hexahydronaphthalen-2-yl)-3-ethenyl-2-propylcyclohex-3-en-1-yl]cyclohexen-1-yl]cyclohexa-2,4-dien-1-yl]-2,3-dihydroazete
CID 67951724
(Z)-5-[4-[4-(4-octan-3-yl-1,7,8,8a-tetrahydronaphthalen-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohexa-1,5-dien-1-yl]pent-2-en-1-amine
CID 68316118
(Z)-5-[4-[4-[4-(5-methyliminopentan-2-yl)-2,3,4,4a-tetrahydronaphthalen-1-yl]cyclohexyl]-1,2,4a,7,8,8a-hexahydronaphthalen-1-yl]pent-2-en-1-amine
CID 68316127
4-[4-[10-(4-Cyclohexyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2-methyl-2,3-dihydropyridine
CID 88488240
4-[4-[10-(2,3-Dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,3-dien-1-yl]-2,3-dihydropyridine
CID 88488360
3-[5-[10-(5-Ethyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
CID 88488387
4-[5-[10-(5-Methyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
CID 88488396
(E)-5-[4-[4-(4-cyclohex-3-en-1-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohexa-2,4-dien-1-yl]pent-4-en-1-imine
CID 88529953
(4E)-3-[2-[4-[4-(1,2,4a,4b,5,6-hexahydrophenanthren-9-yl)-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]cyclohexyl]ethyl]-4-ethylidenenonan-1-imine
CID 88530009
(2Z,6E)-6-ethyl-2-[4-(4-heptan-3-ylcyclohex-3-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]undeca-2,6-dien-1-imine
CID 88530026
2-[4-[4-[(Z)-5-(2,3-dihydronaphthalen-2-yl)hex-3-en-2-yl]cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]ethanimine
CID 88530027
(2Z,4E)-5-[4-[4-[4-(2,3,7,8-tetrahydronaphthalen-2-yl)cyclohexa-1,3-dien-1-yl]-2,3-dihydronaphthalen-1-yl]-2,3-dihydronaphthalen-1-yl]penta-2,4-dien-1-imine
CID 88530043

Frequently Asked Questions

What is the IUPAC name of (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine?
The IUPAC name of (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine (CID 88530227) is (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine.
What is the SMILES notation for (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine?
The canonical SMILES for (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine is [H]/N=C/C=C\CCC1=CC(C2=C3C=CCCC3C(C3C=CC(C4=C(C(/C=C\C=C)=C/C)CCCC4)CC3)CC2)CCC1.
What is the InChIKey of (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine?
The InChIKey is DLAOUCIPKOZOEU-JTBDLRPLSA-N. The full InChI is InChI=1S/C40H53N/c1-3-5-16-31(4-2)35-18-8-9-19-36(35)32-22-24-33(25-23-32)37-26-27-38(40-21-11-10-20-39(37)40)34-17-13-15-30(29-34)14-7-6-12-28-41/h3-6,11-12,16,21-22,24,28-29,32-34,37,39,41H,1,7-10,13-15,17-20,23,25-27H2,2H3/b12-6-,16-5-,31-4+,41-28+.
What are the key properties of (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine?
(Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine has a molecular weight of 547.87 g/mol, XLogP of 11.51, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-[3-[4-[4-[2-[(2E,4Z)-hepta-2,4,6-trien-3-yl]cyclohexen-1-yl]cyclohex-2-en-1-yl]-2,3,4,4a,5,6-hexahydronaphthalen-1-yl]cyclohexen-1-yl]pent-2-en-1-imine is sourced from PubChem (CID 88530227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).