5-tert-butylchrysene

C22H20 — CID 140946805

IUPAC5-tert-butylchrysene
SMILESCC(C)(C)c1cc2ccccc2c2ccc3ccccc3c12
InChIInChI=1S/C22H20/c1-22(2,3)20-14-16-9-5-6-10-17(16)19-13-12-15-8-4-7-11-18(15)21(19)20/h4-14H,1-3H3
InChIKeyQPTNOMSVBVJDAY-UHFFFAOYSA-N
MW284.40 g/mol
LogP6.44
Rot. Bonds

About 5-tert-butylchrysene

5-tert-butylchrysene (PubChem CID 140946805) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is 5-tert-butylchrysene.

Molecular Properties

Compound Name5-tert-butylchrysene
PubChem CID140946805
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name5-tert-butylchrysene
SMILESCC(C)(C)c1cc2ccccc2c2ccc3ccccc3c12
InChIInChI=1S/C22H20/c1-22(2,3)20-14-16-9-5-6-10-17(16)19-13-12-15-8-4-7-11-18(15)21(19)20/h4-14H,1-3H3
InChIKeyQPTNOMSVBVJDAY-UHFFFAOYSA-N
XLogP6.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

10-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4,6,8,10,13,15,17,19,21-undecaene
CID 140946759
7,12-ditert-butylbenzo[a]anthracene;5,11-ditert-butylchrysene;5,13-ditert-butylpentacene;6,13-ditert-butylpentacene;ethane
CID 158578226
1-tert-butylphenanthrene;2-tert-butylphenanthrene;3-tert-butylphenanthrene;4-tert-butylphenanthrene;2,2-dimethylpropane;phenanthrene
CID 157219441
4,9-ditert-butylphenanthrene
CID 140702343
heptacyclo[16.12.0.02,15.03,12.04,9.020,29.021,26]triaconta-1(30),2(15),3(12),4,6,8,10,13,16,18,20(29),21,23,25,27-pentadecaene
CID 155637443
13-tert-butylpentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 140946482
15-tert-butylnonacyclo[16.10.6.02,17.03,14.04,13.05,10.019,28.022,27.029,34]tetratriaconta-1(28),2,4(13),5,7,9,11,14,16,18,20,22,24,26,29,31,33-heptadecaene
CID 123663461
10-tert-butyl-3-phenylphenanthrene
CID 164811784
2,3-ditert-butylnaphthalene
CID 14173307
heptacyclo[16.12.0.02,11.03,8.012,17.021,30.023,28]triaconta-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25,27,29-pentadecaene
CID 164666450
heptacyclo[14.10.2.02,11.03,8.012,28.019,27.020,25]octacosa-1(26),2(11),3,5,7,9,12,14,16(28),17,19(27),20,22,24-tetradecaene
CID 15820922
4,10-ditert-butylpyrene
CID 140674457

Frequently Asked Questions

What is the IUPAC name of 5-tert-butylchrysene?
The IUPAC name of 5-tert-butylchrysene (CID 140946805) is 5-tert-butylchrysene.
What is the SMILES notation for 5-tert-butylchrysene?
The canonical SMILES for 5-tert-butylchrysene is CC(C)(C)c1cc2ccccc2c2ccc3ccccc3c12.
What is the InChIKey of 5-tert-butylchrysene?
The InChIKey is QPTNOMSVBVJDAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20/c1-22(2,3)20-14-16-9-5-6-10-17(16)19-13-12-15-8-4-7-11-18(15)21(19)20/h4-14H,1-3H3.
What are the key properties of 5-tert-butylchrysene?
5-tert-butylchrysene has a molecular weight of 284.40 g/mol, XLogP of 6.44, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylchrysene is sourced from PubChem (CID 140946805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).