4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene

C36H40 — CID 168858121

IUPAC4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene
SMILESC=C(CCC(=C)C1=C(C)C(CC2CCc3ccccc3C2)C(C)=C1)CC1=CCC(=C)c2ccccc21
InChIInChI=1S/C36H40/c1-24(20-32-18-16-25(2)33-12-8-9-13-34(32)33)14-15-26(3)35-21-27(4)36(28(35)5)23-29-17-19-30-10-6-7-11-31(30)22-29/h6-13,18,21,29,36H,1-3,14-17,19-20,22-23H2,4-5H3
InChIKeyPFJFIENWZOWAHM-UHFFFAOYSA-N
MW472.72 g/mol
LogP9.86
Rot. Bonds8

About 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene

4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene (PubChem CID 168858121) has the molecular formula C36H40 and a molecular weight of 472.72 g/mol. Its IUPAC name is 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene.

Molecular Properties

Compound Name4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene
PubChem CID168858121
Molecular FormulaC36H40
Molecular Weight472.72 g/mol
Exact Mass472.31
IUPAC Name4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene
SMILESC=C(CCC(=C)C1=C(C)C(CC2CCc3ccccc3C2)C(C)=C1)CC1=CCC(=C)c2ccccc21
InChIInChI=1S/C36H40/c1-24(20-32-18-16-25(2)33-12-8-9-13-34(32)33)14-15-26(3)35-21-27(4)36(28(35)5)23-29-17-19-30-10-6-7-11-31(30)22-29/h6-13,18,21,29,36H,1-3,14-17,19-20,22-23H2,4-5H3
InChIKeyPFJFIENWZOWAHM-UHFFFAOYSA-N
XLogP9.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.72
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene?
The IUPAC name of 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene (CID 168858121) is 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene.
What is the SMILES notation for 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene?
The canonical SMILES for 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene is C=C(CCC(=C)C1=C(C)C(CC2CCc3ccccc3C2)C(C)=C1)CC1=CCC(=C)c2ccccc21.
What is the InChIKey of 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene?
The InChIKey is PFJFIENWZOWAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40/c1-24(20-32-18-16-25(2)33-12-8-9-13-34(32)33)14-15-26(3)35-21-27(4)36(28(35)5)23-29-17-19-30-10-6-7-11-31(30)22-29/h6-13,18,21,29,36H,1-3,14-17,19-20,22-23H2,4-5H3.
What are the key properties of 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene?
4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene has a molecular weight of 472.72 g/mol, XLogP of 9.86, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2,4-dimethyl-3-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)cyclopenta-1,4-dien-1-yl]-2-methylidenehex-5-enyl]-1-methylidene-2H-naphthalene is sourced from PubChem (CID 168858121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).