2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene

C31H36 — CID 158492735

IUPAC2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene
SMILESC=C1CC(CC)(CC)Cc2ccc(C3=CC(c4ccc(C(=C)C(C)C)cc4)=CC3)cc21
InChIInChI=1S/C31H36/c1-7-31(8-2)19-22(5)30-18-28(15-16-29(30)20-31)27-14-13-26(17-27)25-11-9-24(10-12-25)23(6)21(3)4/h9-13,15-18,21H,5-8,14,19-20H2,1-4H3
InChIKeyHIWZPEUJMJSNCL-UHFFFAOYSA-N
MW408.63 g/mol
LogP8.99
Rot. Bonds6

About 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene

2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene (PubChem CID 158492735) has the molecular formula C31H36 and a molecular weight of 408.63 g/mol. Its IUPAC name is 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene.

Molecular Properties

Compound Name2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene
PubChem CID158492735
Molecular FormulaC31H36
Molecular Weight408.63 g/mol
Exact Mass408.28
IUPAC Name2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene
SMILESC=C1CC(CC)(CC)Cc2ccc(C3=CC(c4ccc(C(=C)C(C)C)cc4)=CC3)cc21
InChIInChI=1S/C31H36/c1-7-31(8-2)19-22(5)30-18-28(15-16-29(30)20-31)27-14-13-26(17-27)25-11-9-24(10-12-25)23(6)21(3)4/h9-13,15-18,21H,5-8,14,19-20H2,1-4H3
InChIKeyHIWZPEUJMJSNCL-UHFFFAOYSA-N
XLogP8.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.63
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene?
The IUPAC name of 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene (CID 158492735) is 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene.
What is the SMILES notation for 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene?
The canonical SMILES for 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene is C=C1CC(CC)(CC)Cc2ccc(C3=CC(c4ccc(C(=C)C(C)C)cc4)=CC3)cc21.
What is the InChIKey of 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene?
The InChIKey is HIWZPEUJMJSNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36/c1-7-31(8-2)19-22(5)30-18-28(15-16-29(30)20-31)27-14-13-26(17-27)25-11-9-24(10-12-25)23(6)21(3)4/h9-13,15-18,21H,5-8,14,19-20H2,1-4H3.
What are the key properties of 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene?
2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene has a molecular weight of 408.63 g/mol, XLogP of 8.99, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diethyl-6-[3-[4-(3-methylbut-1-en-2-yl)phenyl]cyclopenta-1,3-dien-1-yl]-4-methylidene-1,3-dihydronaphthalene is sourced from PubChem (CID 158492735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).