(E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine

C48H59N — CID 88530128

IUPAC(E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine
SMILES[H]/N=C/CC/C=C/C1C=CC(C2CCC(C3CC=C(C4=CC=C(/C(=C/C)C5C=CCCC5CC)CC4)CC3)=C3C=CC=CC32)=C2C=CCCC21
InChIInChI=1S/C48H59N/c1-3-34-14-7-8-16-41(34)40(4-2)38-25-21-35(22-26-38)36-23-27-39(28-24-36)43-31-32-48(46-20-12-11-19-45(43)46)47-30-29-37(15-6-5-13-33-49)42-17-9-10-18-44(42)47/h4,6,8,10-12,15-16,18-21,23,25,29-30,33-34,37,39,41-42,46,48-49H,3,5,7,9,13-14,17,22,24,26-28,31-32H2,1-2H3/b15-6+,40-4-,49-33+
InChIKeyMQCKOFULUUEEBY-AFAUHRTESA-N
MW650.01 g/mol
LogP13.18
Rot. Bonds10

About (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine

(E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine (PubChem CID 88530128) has the molecular formula C48H59N and a molecular weight of 650.01 g/mol. Its IUPAC name is (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine.

Molecular Properties

Compound Name(E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine
PubChem CID88530128
Molecular FormulaC48H59N
Molecular Weight650.01 g/mol
Exact Mass649.46
IUPAC Name(E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine
SMILES[H]/N=C/CC/C=C/C1C=CC(C2CCC(C3CC=C(C4=CC=C(/C(=C/C)C5C=CCCC5CC)CC4)CC3)=C3C=CC=CC32)=C2C=CCCC21
InChIInChI=1S/C48H59N/c1-3-34-14-7-8-16-41(34)40(4-2)38-25-21-35(22-26-38)36-23-27-39(28-24-36)43-31-32-48(46-20-12-11-19-45(43)46)47-30-29-37(15-6-5-13-33-49)42-17-9-10-18-44(42)47/h4,6,8,10-12,15-16,18-21,23,25,29-30,33-34,37,39,41-42,46,48-49H,3,5,7,9,13-14,17,22,24,26-28,31-32H2,1-2H3/b15-6+,40-4-,49-33+
InChIKeyMQCKOFULUUEEBY-AFAUHRTESA-N
XLogP13.18
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.01
LogP ≤ 513.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine?
The IUPAC name of (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine (CID 88530128) is (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine.
What is the SMILES notation for (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine?
The canonical SMILES for (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine is [H]/N=C/CC/C=C/C1C=CC(C2CCC(C3CC=C(C4=CC=C(/C(=C/C)C5C=CCCC5CC)CC4)CC3)=C3C=CC=CC32)=C2C=CCCC21.
What is the InChIKey of (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine?
The InChIKey is MQCKOFULUUEEBY-AFAUHRTESA-N. The full InChI is InChI=1S/C48H59N/c1-3-34-14-7-8-16-41(34)40(4-2)38-25-21-35(22-26-38)36-23-27-39(28-24-36)43-31-32-48(46-20-12-11-19-45(43)46)47-30-29-37(15-6-5-13-33-49)42-17-9-10-18-44(42)47/h4,6,8,10-12,15-16,18-21,23,25,29-30,33-34,37,39,41-42,46,48-49H,3,5,7,9,13-14,17,22,24,26-28,31-32H2,1-2H3/b15-6+,40-4-,49-33+.
What are the key properties of (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine?
(E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine has a molecular weight of 650.01 g/mol, XLogP of 13.18, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-[4-[4-[4-[4-[(E)-1-(6-ethylcyclohex-2-en-1-yl)prop-1-enyl]cyclohexa-1,3-dien-1-yl]cyclohex-3-en-1-yl]-1,2,3,8a-tetrahydronaphthalen-1-yl]-1,7,8,8a-tetrahydronaphthalen-1-yl]pent-4-en-1-imine is sourced from PubChem (CID 88530128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).