(2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine

C32H40N2 — CID 88530085

IUPAC(2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine
SMILES[H]/N=C/CCCCC(=C/C=C/C1CCC(C2C=CC(C3=CC=CCC3)CC2)=C2C=CC=CC21)/C=N/[H]
InChIInChI=1S/C32H40N2/c33-23-8-2-3-10-25(24-34)11-9-14-28-21-22-31(32-16-7-6-15-30(28)32)29-19-17-27(18-20-29)26-12-4-1-5-13-26/h1,4,6-7,9,11-12,14-17,19,23-24,27-30,33-34H,2-3,5,8,10,13,18,20-22H2/b14-9+,25-11-,33-23+,34-24+
InChIKeyRLRUCIOZKXUTLH-AHZLDYNJSA-N
MW452.69 g/mol
LogP8.64
Rot. Bonds10

About (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine

(2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine (PubChem CID 88530085) has the molecular formula C32H40N2 and a molecular weight of 452.69 g/mol. Its IUPAC name is (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine.

Molecular Properties

Compound Name(2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine
PubChem CID88530085
Molecular FormulaC32H40N2
Molecular Weight452.69 g/mol
Exact Mass452.32
IUPAC Name(2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine
SMILES[H]/N=C/CCCCC(=C/C=C/C1CCC(C2C=CC(C3=CC=CCC3)CC2)=C2C=CC=CC21)/C=N/[H]
InChIInChI=1S/C32H40N2/c33-23-8-2-3-10-25(24-34)11-9-14-28-21-22-31(32-16-7-6-15-30(28)32)29-19-17-27(18-20-29)26-12-4-1-5-13-26/h1,4,6-7,9,11-12,14-17,19,23-24,27-30,33-34H,2-3,5,8,10,13,18,20-22H2/b14-9+,25-11-,33-23+,34-24+
InChIKeyRLRUCIOZKXUTLH-AHZLDYNJSA-N
XLogP8.64
TPSA47.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.69
LogP ≤ 58.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine?
The IUPAC name of (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine (CID 88530085) is (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine.
What is the SMILES notation for (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine?
The canonical SMILES for (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine is [H]/N=C/CCCCC(=C/C=C/C1CCC(C2C=CC(C3=CC=CCC3)CC2)=C2C=CC=CC21)/C=N/[H].
What is the InChIKey of (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine?
The InChIKey is RLRUCIOZKXUTLH-AHZLDYNJSA-N. The full InChI is InChI=1S/C32H40N2/c33-23-8-2-3-10-25(24-34)11-9-14-28-21-22-31(32-16-7-6-15-30(28)32)29-19-17-27(18-20-29)26-12-4-1-5-13-26/h1,4,6-7,9,11-12,14-17,19,23-24,27-30,33-34H,2-3,5,8,10,13,18,20-22H2/b14-9+,25-11-,33-23+,34-24+.
What are the key properties of (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine?
(2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine has a molecular weight of 452.69 g/mol, XLogP of 8.64, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(E)-3-[4-(4-cyclohexa-1,3-dien-1-ylcyclohex-2-en-1-yl)-1,2,3,8a-tetrahydronaphthalen-1-yl]prop-2-enylidene]heptane-1,7-diimine is sourced from PubChem (CID 88530085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).