naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene

C34H34O2 — CID 174264092

IUPACnaphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene
SMILESCc1ccc2ccc3c(c2c1)C(C)(C)CC1=C3C=CC(C)(C)C1.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C23H26.C11H8O2/c1-15-6-7-16-8-9-19-18-10-11-22(2,3)13-17(18)14-23(4,5)21(19)20(16)12-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h6-12H,13-14H2,1-5H3;1-7H,(H,12,13)
InChIKeyWHCDAGNFEGIOMW-UHFFFAOYSA-N
MW474.64 g/mol
LogP9.11
Rot. Bonds1

About naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene

naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene (PubChem CID 174264092) has the molecular formula C34H34O2 and a molecular weight of 474.64 g/mol. Its IUPAC name is naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene.

Molecular Properties

Compound Namenaphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene
PubChem CID174264092
Molecular FormulaC34H34O2
Molecular Weight474.64 g/mol
Exact Mass474.26
IUPAC Namenaphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene
SMILESCc1ccc2ccc3c(c2c1)C(C)(C)CC1=C3C=CC(C)(C)C1.O=C(O)c1ccc2ccccc2c1
InChIInChI=1S/C23H26.C11H8O2/c1-15-6-7-16-8-9-19-18-10-11-22(2,3)13-17(18)14-23(4,5)21(19)20(16)12-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h6-12H,13-14H2,1-5H3;1-7H,(H,12,13)
InChIKeyWHCDAGNFEGIOMW-UHFFFAOYSA-N
XLogP9.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.64
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene?
The IUPAC name of naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene (CID 174264092) is naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene.
What is the SMILES notation for naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene?
The canonical SMILES for naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene is Cc1ccc2ccc3c(c2c1)C(C)(C)CC1=C3C=CC(C)(C)C1.O=C(O)c1ccc2ccccc2c1.
What is the InChIKey of naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene?
The InChIKey is WHCDAGNFEGIOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26.C11H8O2/c1-15-6-7-16-8-9-19-18-10-11-22(2,3)13-17(18)14-23(4,5)21(19)20(16)12-15;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10/h6-12H,13-14H2,1-5H3;1-7H,(H,12,13).
What are the key properties of naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene?
naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene has a molecular weight of 474.64 g/mol, XLogP of 9.11, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalene-2-carboxylic acid;2,2,9,11,11-pentamethyl-1,12-dihydrochrysene is sourced from PubChem (CID 174264092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).