benzo[a]anthracen-1-ol;methane

C19H16O — CID 88728153

IUPACbenzo[a]anthracen-1-ol;methane
SMILESC.Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H12O.CH4/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;/h1-11,19H;1H4
InChIKeyYHLFQSJSUQMJJO-UHFFFAOYSA-N
MW260.34 g/mol
LogP5.49
Rot. Bonds

About benzo[a]anthracen-1-ol;methane

benzo[a]anthracen-1-ol;methane (PubChem CID 88728153) has the molecular formula C19H16O and a molecular weight of 260.34 g/mol. Its IUPAC name is benzo[a]anthracen-1-ol;methane.

Molecular Properties

Compound Namebenzo[a]anthracen-1-ol;methane
PubChem CID88728153
Molecular FormulaC19H16O
Molecular Weight260.34 g/mol
Exact Mass260.12
IUPAC Namebenzo[a]anthracen-1-ol;methane
SMILESC.Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C18H12O.CH4/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;/h1-11,19H;1H4
InChIKeyYHLFQSJSUQMJJO-UHFFFAOYSA-N
XLogP5.49
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500260.34
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

azane;benzo[a]anthracen-1-ol
CID 87178862
octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaen-10-ol
CID 87638914
heptacen-1-ol
CID 150633624
pentaphene;perylene
CID 159419403
2-bromobenzo[a]anthracen-1-ol
CID 88522900
acetic acid;benzo[a]anthracene-1,2-diol
CID 57354146
CID 89262500
CID 89262500
octacyclo[16.16.0.02,15.04,13.06,11.019,32.021,30.023,28]tetratriaconta-1(18),2,4,6,8,10,12,14,16,19,21,23,25,27,29,31,33-heptadecaene
CID 12657600
dodecacyclo[29.12.4.42,15.116,20.121,25.126,30.06,11.034,46.035,40.041,45.05,53.012,52]tetrapentaconta-1(44),2(54),3,5(53),6,8,10,12(52),13,15(51),16,18,20(50),21(49),22,24,26(48),27,29,31(47),32,34(46),35,37,39,41(45),42-heptacosaene
CID 140743025
nonacyclo[23.5.2.02,15.04,13.06,11.016,29.019,28.022,27.026,30]dotriaconta-1(30),2,4,6,8,10,12,14,16(29),17,19(28),20,22(27),23,25,31-hexadecaene
CID 86253015
hexacyclo[12.12.0.02,11.03,8.015,20.021,26]hexacosa-1(14),2(11),3,5,7,9,12,15(20),16,18,21,23,25-tridecaen-19-ol
CID 126662128
1-(trideuteriomethyl)benzo[a]anthracene
CID 71750204

Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-1-ol;methane?
The IUPAC name of benzo[a]anthracen-1-ol;methane (CID 88728153) is benzo[a]anthracen-1-ol;methane.
What is the SMILES notation for benzo[a]anthracen-1-ol;methane?
The canonical SMILES for benzo[a]anthracen-1-ol;methane is C.Oc1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of benzo[a]anthracen-1-ol;methane?
The InChIKey is YHLFQSJSUQMJJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12O.CH4/c19-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17;/h1-11,19H;1H4.
What are the key properties of benzo[a]anthracen-1-ol;methane?
benzo[a]anthracen-1-ol;methane has a molecular weight of 260.34 g/mol, XLogP of 5.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-1-ol;methane is sourced from PubChem (CID 88728153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).