12-butan-2-ylbenzo[a]anthracene

C22H20 — CID 145179734

IUPAC12-butan-2-ylbenzo[a]anthracene
SMILESCCC(C)c1c2ccccc2cc2ccc3ccccc3c12
InChIInChI=1S/C22H20/c1-3-15(2)21-20-11-7-5-9-17(20)14-18-13-12-16-8-4-6-10-19(16)22(18)21/h4-15H,3H2,1-2H3
InChIKeyNTGXDLQSYHNKBA-UHFFFAOYSA-N
MW284.40 g/mol
LogP6.66
Rot. Bonds2

About 12-butan-2-ylbenzo[a]anthracene

12-butan-2-ylbenzo[a]anthracene (PubChem CID 145179734) has the molecular formula C22H20 and a molecular weight of 284.40 g/mol. Its IUPAC name is 12-butan-2-ylbenzo[a]anthracene.

Molecular Properties

Compound Name12-butan-2-ylbenzo[a]anthracene
PubChem CID145179734
Molecular FormulaC22H20
Molecular Weight284.40 g/mol
Exact Mass284.16
IUPAC Name12-butan-2-ylbenzo[a]anthracene
SMILESCCC(C)c1c2ccccc2cc2ccc3ccccc3c12
InChIInChI=1S/C22H20/c1-3-15(2)21-20-11-7-5-9-17(20)14-18-13-12-16-8-4-6-10-19(16)22(18)21/h4-15H,3H2,1-2H3
InChIKeyNTGXDLQSYHNKBA-UHFFFAOYSA-N
XLogP6.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.40
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-butan-2-ylpyrene
CID 155644437
5-butan-2-yl-1,2-dihydrocyclobuta[a]anthracene
CID 123661319
9-(4-butan-2-ylphenyl)anthracene
CID 22974701
9-(dichloromethyl)anthracene
CID 4281288
(1-butan-2-ylanthracen-2-yl)methylphosphonic acid
CID 151416779
2-butan-2-ylanthracene;9-butan-2-ylanthracene;butan-2-ylbenzene;1-butan-2-ylnaphthalene;2-butan-2-ylnaphthalene;3-butan-2-ylphenanthrene;ethane
CID 162227135
3-pentan-3-ylbenzo[c]phenanthrene
CID 123614492
ethane;2-methyl-1-propan-2-ylnaphthalene
CID 144871891
9-butan-2-ylanthracene;oxiran-2-ylmethyl 2-methylbutanoate
CID 123712961
argon;[1-(6-butan-2-yl-2-phosphanylnaphthalen-1-yl)naphthalen-2-yl]phosphane
CID 158582716
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[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215

Frequently Asked Questions

What is the IUPAC name of 12-butan-2-ylbenzo[a]anthracene?
The IUPAC name of 12-butan-2-ylbenzo[a]anthracene (CID 145179734) is 12-butan-2-ylbenzo[a]anthracene.
What is the SMILES notation for 12-butan-2-ylbenzo[a]anthracene?
The canonical SMILES for 12-butan-2-ylbenzo[a]anthracene is CCC(C)c1c2ccccc2cc2ccc3ccccc3c12.
What is the InChIKey of 12-butan-2-ylbenzo[a]anthracene?
The InChIKey is NTGXDLQSYHNKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20/c1-3-15(2)21-20-11-7-5-9-17(20)14-18-13-12-16-8-4-6-10-19(16)22(18)21/h4-15H,3H2,1-2H3.
What are the key properties of 12-butan-2-ylbenzo[a]anthracene?
12-butan-2-ylbenzo[a]anthracene has a molecular weight of 284.40 g/mol, XLogP of 6.66, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-butan-2-ylbenzo[a]anthracene is sourced from PubChem (CID 145179734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).