2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene

C29H34 — CID 142475789

IUPAC2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene
SMILESCc1ccc2cc(-c3ccc(C)c(C45CC(C)CC(CC(C)C4)C5)c3)ccc2c1
InChIInChI=1S/C29H34/c1-19-5-7-25-14-26(10-9-24(25)13-19)27-8-6-22(4)28(15-27)29-16-20(2)11-23(18-29)12-21(3)17-29/h5-10,13-15,20-21,23H,11-12,16-18H2,1-4H3
InChIKeyIFWOKOSBSYCGMJ-UHFFFAOYSA-N
MW382.59 g/mol
LogP8.23
Rot. Bonds2

About 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene

2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene (PubChem CID 142475789) has the molecular formula C29H34 and a molecular weight of 382.59 g/mol. Its IUPAC name is 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene.

Molecular Properties

Compound Name2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene
PubChem CID142475789
Molecular FormulaC29H34
Molecular Weight382.59 g/mol
Exact Mass382.27
IUPAC Name2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene
SMILESCc1ccc2cc(-c3ccc(C)c(C45CC(C)CC(CC(C)C4)C5)c3)ccc2c1
InChIInChI=1S/C29H34/c1-19-5-7-25-14-26(10-9-24(25)13-19)27-8-6-22(4)28(15-27)29-16-20(2)11-23(18-29)12-21(3)17-29/h5-10,13-15,20-21,23H,11-12,16-18H2,1-4H3
InChIKeyIFWOKOSBSYCGMJ-UHFFFAOYSA-N
XLogP8.23
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene?
The IUPAC name of 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene (CID 142475789) is 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene.
What is the SMILES notation for 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene?
The canonical SMILES for 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene is Cc1ccc2cc(-c3ccc(C)c(C45CC(C)CC(CC(C)C4)C5)c3)ccc2c1.
What is the InChIKey of 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene?
The InChIKey is IFWOKOSBSYCGMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34/c1-19-5-7-25-14-26(10-9-24(25)13-19)27-8-6-22(4)28(15-27)29-16-20(2)11-23(18-29)12-21(3)17-29/h5-10,13-15,20-21,23H,11-12,16-18H2,1-4H3.
What are the key properties of 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene?
2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene has a molecular weight of 382.59 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-4-methylphenyl]-6-methylnaphthalene is sourced from PubChem (CID 142475789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).