(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

C42H51N — CID 88530073

IUPAC(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
SMILES[H]/N=C/CC(CCC1=CC=C(C2=C3CCC=CC3=C(C3C=CC(C4=c5ccccc5=CCC4)CC3)CC2)CC1)/C(C)=C/CC
InChIInChI=1S/C42H51N/c1-3-9-30(2)32(28-29-43)19-16-31-17-20-34(21-18-31)39-26-27-40(42-14-7-6-13-41(39)42)36-24-22-35(23-25-36)38-15-8-11-33-10-4-5-12-37(33)38/h4-5,7,9-12,14,17,20,22,24,29,32,35-36,43H,3,6,8,13,15-16,18-19,21,23,25-28H2,1-2H3/b30-9+,43-29+
InChIKeyVHMYKRSLCGPLFC-BTISBNPUSA-N
MW569.88 g/mol
LogP10.17
Rot. Bonds10

About (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

(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 (PubChem CID 88530073) has the molecular formula C42H51N and a molecular weight of 569.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88530073
Molecular FormulaC42H51N
Molecular Weight569.88 g/mol
Exact Mass569.40
IUPAC Name(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
SMILES[H]/N=C/CC(CCC1=CC=C(C2=C3CCC=CC3=C(C3C=CC(C4=c5ccccc5=CCC4)CC3)CC2)CC1)/C(C)=C/CC
InChIInChI=1S/C42H51N/c1-3-9-30(2)32(28-29-43)19-16-31-17-20-34(21-18-31)39-26-27-40(42-14-7-6-13-41(39)42)36-24-22-35(23-25-36)38-15-8-11-33-10-4-5-12-37(33)38/h4-5,7,9-12,14,17,20,22,24,29,32,35-36,43H,3,6,8,13,15-16,18-19,21,23,25-28H2,1-2H3/b30-9+,43-29+
InChIKeyVHMYKRSLCGPLFC-BTISBNPUSA-N
XLogP10.17
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.88
LogP ≤ 510.17
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'}

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/CC(CCC1=CC=C(C2=C3CCC=CC3=C(C3C=CC(C4=c5ccccc5=CCC4)CC3)CC2)CC1)/C(C)=C/CC.
What is the InChIKey of (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?
The InChIKey is VHMYKRSLCGPLFC-BTISBNPUSA-N. The full InChI is InChI=1S/C42H51N/c1-3-9-30(2)32(28-29-43)19-16-31-17-20-34(21-18-31)39-26-27-40(42-14-7-6-13-41(39)42)36-24-22-35(23-25-36)38-15-8-11-33-10-4-5-12-37(33)38/h4-5,7,9-12,14,17,20,22,24,29,32,35-36,43H,3,6,8,13,15-16,18-19,21,23,25-28H2,1-2H3/b30-9+,43-29+.
What are the key properties of (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?
(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 has a molecular weight of 569.88 g/mol, XLogP of 10.17, 10 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 88530073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).