1,1,2,2-tetrabutyl-3,4-dihydrochrysene

C34H48 — CID 174605606

IUPAC1,1,2,2-tetrabutyl-3,4-dihydrochrysene
SMILESCCCCC1(CCCC)CCc2c(ccc3c2ccc2ccccc23)C1(CCCC)CCCC
InChIInChI=1S/C34H48/c1-5-9-22-33(23-10-6-2)26-21-31-30-18-17-27-15-13-14-16-28(27)29(30)19-20-32(31)34(33,24-11-7-3)25-12-8-4/h13-20H,5-12,21-26H2,1-4H3
InChIKeyUKTYCRPJOXARAU-UHFFFAOYSA-N
MW456.76 g/mol
LogP10.92
Rot. Bonds12

About 1,1,2,2-tetrabutyl-3,4-dihydrochrysene

1,1,2,2-tetrabutyl-3,4-dihydrochrysene (PubChem CID 174605606) has the molecular formula C34H48 and a molecular weight of 456.76 g/mol. Its IUPAC name is 1,1,2,2-tetrabutyl-3,4-dihydrochrysene.

Molecular Properties

Compound Name1,1,2,2-tetrabutyl-3,4-dihydrochrysene
PubChem CID174605606
Molecular FormulaC34H48
Molecular Weight456.76 g/mol
Exact Mass456.38
IUPAC Name1,1,2,2-tetrabutyl-3,4-dihydrochrysene
SMILESCCCCC1(CCCC)CCc2c(ccc3c2ccc2ccccc23)C1(CCCC)CCCC
InChIInChI=1S/C34H48/c1-5-9-22-33(23-10-6-2)26-21-31-30-18-17-27-15-13-14-16-28(27)29(30)19-20-32(31)34(33,24-11-7-3)25-12-8-4/h13-20H,5-12,21-26H2,1-4H3
InChIKeyUKTYCRPJOXARAU-UHFFFAOYSA-N
XLogP10.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.76
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 1,1,2,2-tetrabutyl-3,4-dihydrochrysene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-dimethyl-3,4-dihydro-2H-chrysene
CID 174256276
1-methyl-3,4-dihydro-2H-chrysen-1-ol
CID 174353306
3,4-dihydro-2H-chrysene-1,1-diamine
CID 174437347
3,3-dimethyl-2,4-dihydro-1H-chrysene
CID 174587374
2,2-dimethyl-3,4-dihydro-1H-picene
CID 14298822
CID 174744465
CID 174744465
17-[(2R)-5,6-dimethylheptan-2-yl]-17-methyl-15,16-dihydrocyclopenta[a]phenanthrene
CID 101102026
heptane;phenanthrene
CID 157482146
butane;chrysene;ethane
CID 143984277
CID 174564853
CID 174564853
CID 174877287
CID 174877287
2,2-dibutyl-3,4-dihydro-1H-chrysen-5-ol;naphthalen-1-ol
CID 174262790

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2-tetrabutyl-3,4-dihydrochrysene?
The IUPAC name of 1,1,2,2-tetrabutyl-3,4-dihydrochrysene (CID 174605606) is 1,1,2,2-tetrabutyl-3,4-dihydrochrysene.
What is the SMILES notation for 1,1,2,2-tetrabutyl-3,4-dihydrochrysene?
The canonical SMILES for 1,1,2,2-tetrabutyl-3,4-dihydrochrysene is CCCCC1(CCCC)CCc2c(ccc3c2ccc2ccccc23)C1(CCCC)CCCC.
What is the InChIKey of 1,1,2,2-tetrabutyl-3,4-dihydrochrysene?
The InChIKey is UKTYCRPJOXARAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H48/c1-5-9-22-33(23-10-6-2)26-21-31-30-18-17-27-15-13-14-16-28(27)29(30)19-20-32(31)34(33,24-11-7-3)25-12-8-4/h13-20H,5-12,21-26H2,1-4H3.
What are the key properties of 1,1,2,2-tetrabutyl-3,4-dihydrochrysene?
1,1,2,2-tetrabutyl-3,4-dihydrochrysene has a molecular weight of 456.76 g/mol, XLogP of 10.92, 12 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2-tetrabutyl-3,4-dihydrochrysene is sourced from PubChem (CID 174605606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).