2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene

C33H32 — CID 58046137

IUPAC2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene
SMILESC1=CC2C(C3=CCCC=C3)=CC=C(Cc3ccc(CC4CCc5ccccc5C4)cc3)C2=C1
InChIInChI=1S/C33H32/c1-2-8-28(9-3-1)32-20-19-30(31-11-6-12-33(31)32)22-25-15-13-24(14-16-25)21-26-17-18-27-7-4-5-10-29(27)23-26/h2,4-16,19-20,26,33H,1,3,17-18,21-23H2
InChIKeyJYGYBYHIRQQXGF-UHFFFAOYSA-N
MW428.62 g/mol
LogP7.83
Rot. Bonds5

About 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene

2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene (PubChem CID 58046137) has the molecular formula C33H32 and a molecular weight of 428.62 g/mol. Its IUPAC name is 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene
PubChem CID58046137
Molecular FormulaC33H32
Molecular Weight428.62 g/mol
Exact Mass428.25
IUPAC Name2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene
SMILESC1=CC2C(C3=CCCC=C3)=CC=C(Cc3ccc(CC4CCc5ccccc5C4)cc3)C2=C1
InChIInChI=1S/C33H32/c1-2-8-28(9-3-1)32-20-19-30(31-11-6-12-33(31)32)22-25-15-13-24(14-16-25)21-26-17-18-27-7-4-5-10-29(27)23-26/h2,4-16,19-20,26,33H,1,3,17-18,21-23H2
InChIKeyJYGYBYHIRQQXGF-UHFFFAOYSA-N
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.62
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

4-cyclohexa-1,5-dien-1-yl-7-[[4-(3-cyclopentylpropyl)phenyl]methyl]-3aH-indene
CID 58046196
4-cyclohexa-1,5-dien-1-yl-7-[(3-methylphenyl)methyl]-3aH-indene
CID 58046153
4-cyclohexa-1,5-dien-1-yl-7-[[4-[4-(4-methylphenyl)butyl]phenyl]methyl]-3aH-indene
CID 58046256
4-cyclohexa-1,5-dien-1-yl-7-[[4-(4-propylcyclohexyl)phenyl]methyl]-3aH-indene
CID 58046186
4-(2,3-dihydro-1H-inden-5-yl)-7-[[4-[[4-(3-methylcyclohexyl)cyclohexyl]methyl]phenyl]methyl]-3aH-indene
CID 58046234
7-[(4-cyclohexylphenyl)methyl]-4-(2,3-dihydro-1H-inden-5-yl)-3aH-indene
CID 58046290
[(2S)-1,2,3,4-tetrahydronaphthalen-2-yl]methanamine
CID 86313684
6-benzyl-5,6,7,8-tetrahydronaphthalene-2-carbaldehyde
CID 14155579
5-[[(2R)-1,2,3,4-tetrahydronaphthalen-2-yl]methyl]-3H-pyrrole
CID 58329912
2-(2-bromoethyl)-1,2,3,4-tetrahydronaphthalene
CID 15752629
N-(2,4-difluorophenyl)-4-(1,2,3,4-tetrahydronaphthalen-2-ylmethyl)benzamide
CID 59058079
2-propyl-1,2,3,4-tetrahydronaphthalene
CID 13330225

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene (CID 58046137) is 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene is C1=CC2C(C3=CCCC=C3)=CC=C(Cc3ccc(CC4CCc5ccccc5C4)cc3)C2=C1.
What is the InChIKey of 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene?
The InChIKey is JYGYBYHIRQQXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32/c1-2-8-28(9-3-1)32-20-19-30(31-11-6-12-33(31)32)22-25-15-13-24(14-16-25)21-26-17-18-27-7-4-5-10-29(27)23-26/h2,4-16,19-20,26,33H,1,3,17-18,21-23H2.
What are the key properties of 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene?
2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene has a molecular weight of 428.62 g/mol, XLogP of 7.83, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(7-cyclohexa-1,5-dien-1-yl-7aH-inden-4-yl)methyl]phenyl]methyl]-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 58046137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).