(2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine

C37H45N — CID 88530050

IUPAC(2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C=C\C1CC=C(C2CCC(C3=CCC(C4=CC=C5CCCCC5C4)CC3)=C3C=CC=CC32)CC1
InChIInChI=1S/C37H45N/c38-25-7-1-2-8-27-13-15-30(16-14-27)34-23-24-35(37-12-6-5-11-36(34)37)31-20-17-29(18-21-31)33-22-19-28-9-3-4-10-32(28)26-33/h1-2,5-8,11-12,15,19-20,22,25,27,29,32,34,36,38H,3-4,9-10,13-14,16-18,21,23-24,26H2/b7-1-,8-2+,38-25+
InChIKeyNOXKIFIXKVGYME-CDKIRCJDSA-N
MW503.77 g/mol
LogP10.10
Rot. Bonds6

About (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine

(2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine (PubChem CID 88530050) has the molecular formula C37H45N and a molecular weight of 503.77 g/mol. Its IUPAC name is (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine.

Molecular Properties

Compound Name(2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine
PubChem CID88530050
Molecular FormulaC37H45N
Molecular Weight503.77 g/mol
Exact Mass503.36
IUPAC Name(2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine
SMILES[H]/N=C/C=C\C=C\C1CC=C(C2CCC(C3=CCC(C4=CC=C5CCCCC5C4)CC3)=C3C=CC=CC32)CC1
InChIInChI=1S/C37H45N/c38-25-7-1-2-8-27-13-15-30(16-14-27)34-23-24-35(37-12-6-5-11-36(34)37)31-20-17-29(18-21-31)33-22-19-28-9-3-4-10-32(28)26-33/h1-2,5-8,11-12,15,19-20,22,25,27,29,32,34,36,38H,3-4,9-10,13-14,16-18,21,23-24,26H2/b7-1-,8-2+,38-25+
InChIKeyNOXKIFIXKVGYME-CDKIRCJDSA-N
XLogP10.10
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 510.10
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 (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine with MolForge

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Related Compounds

(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-[5-[10-(4-Cyclohexyl-2,3-dihydronaphthalen-1-yl)-4a,9a-dihydroanthracen-9-yl]cyclohexa-1,5-dien-1-yl]-3,4-dihydropyridine
CID 88488100
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
(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
(E)-5-[4-[4-(1,2,5,6,7,8-hexahydronaphthalen-2-yl)-1,7,8,8a-tetrahydronaphthalen-1-yl]cyclohexyl]-3-(2H-pyrrol-3-yl)pent-4-en-1-imine
CID 88529999
(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)-4-[5-[4-[4-(4-cyclohexa-1,5-dien-1-yl-2,3,5,6,7,8-hexahydronaphthalen-1-yl)-4-(2-methylidenecyclohex-3-en-1-yl)butyl]cyclohex-3-en-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-amine
CID 88530028
(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
(E)-3-[2-[4-[4-[4-(2,3-dihydronaphthalen-1-yl)cyclohex-2-en-1-yl]-2,3,7,8-tetrahydronaphthalen-1-yl]cyclohexa-1,3-dien-1-yl]ethyl]-4-methylhept-4-en-1-imine
CID 88530073

Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine?
The IUPAC name of (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine (CID 88530050) is (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine.
What is the SMILES notation for (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine?
The canonical SMILES for (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine is [H]/N=C/C=C\C=C\C1CC=C(C2CCC(C3=CCC(C4=CC=C5CCCCC5C4)CC3)=C3C=CC=CC32)CC1.
What is the InChIKey of (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine?
The InChIKey is NOXKIFIXKVGYME-CDKIRCJDSA-N. The full InChI is InChI=1S/C37H45N/c38-25-7-1-2-8-27-13-15-30(16-14-27)34-23-24-35(37-12-6-5-11-36(34)37)31-20-17-29(18-21-31)33-22-19-28-9-3-4-10-32(28)26-33/h1-2,5-8,11-12,15,19-20,22,25,27,29,32,34,36,38H,3-4,9-10,13-14,16-18,21,23-24,26H2/b7-1-,8-2+,38-25+.
What are the key properties of (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine?
(2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine has a molecular weight of 503.77 g/mol, XLogP of 10.10, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-[4-[4-[4-(1,5,6,7,8,8a-hexahydronaphthalen-2-yl)cyclohexen-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]cyclohex-3-en-1-yl]penta-2,4-dien-1-imine is sourced from PubChem (CID 88530050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).