(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

C41H39N — CID 88530043

IUPAC(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
SMILES[H]/N=C/C=C\C=C\C1=c2ccccc2=C(C2=c3ccccc3=C(C3=CC=C(C4C=C5CCC=CC5=CC4)CC3)CC2)CC1
InChIInChI=1S/C41H39N/c42-27-9-1-2-11-31-23-24-40(37-14-6-5-13-35(31)37)41-26-25-36(38-15-7-8-16-39(38)41)32-20-17-30(18-21-32)34-22-19-29-10-3-4-12-33(29)28-34/h1-3,5-11,13-17,19-20,27-28,34,42H,4,12,18,21-26H2/b9-1-,11-2+,42-27+
InChIKeyPFYGIAQKMNIPEO-ZUCYXWGVSA-N
MW545.77 g/mol
LogP7.21
Rot. Bonds6

About (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

(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 (PubChem CID 88530043) has the molecular formula C41H39N and a molecular weight of 545.77 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID88530043
Molecular FormulaC41H39N
Molecular Weight545.77 g/mol
Exact Mass545.31
IUPAC Name(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
SMILES[H]/N=C/C=C\C=C\C1=c2ccccc2=C(C2=c3ccccc3=C(C3=CC=C(C4C=C5CCC=CC5=CC4)CC3)CC2)CC1
InChIInChI=1S/C41H39N/c42-27-9-1-2-11-31-23-24-40(37-14-6-5-13-35(31)37)41-26-25-36(38-15-7-8-16-39(38)41)32-20-17-30(18-21-32)34-22-19-29-10-3-4-12-33(29)28-34/h1-3,5-11,13-17,19-20,27-28,34,42H,4,12,18,21-26H2/b9-1-,11-2+,42-27+
InChIKeyPFYGIAQKMNIPEO-ZUCYXWGVSA-N
XLogP7.21
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.77
LogP ≤ 57.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is [H]/N=C/C=C\C=C\C1=c2ccccc2=C(C2=c3ccccc3=C(C3=CC=C(C4C=C5CCC=CC5=CC4)CC3)CC2)CC1.
What is the InChIKey of (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?
The InChIKey is PFYGIAQKMNIPEO-ZUCYXWGVSA-N. The full InChI is InChI=1S/C41H39N/c42-27-9-1-2-11-31-23-24-40(37-14-6-5-13-35(31)37)41-26-25-36(38-15-7-8-16-39(38)41)32-20-17-30(18-21-32)34-22-19-29-10-3-4-12-33(29)28-34/h1-3,5-11,13-17,19-20,27-28,34,42H,4,12,18,21-26H2/b9-1-,11-2+,42-27+.
What are the key properties of (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?
(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 has a molecular weight of 545.77 g/mol, XLogP of 7.21, 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-(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 is sourced from PubChem (CID 88530043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).