boric acid;4-methylbenzo[a]anthracene

C19H17BO3 — CID 175072566

IUPACboric acid;4-methylbenzo[a]anthracene
SMILESCc1cccc2c1ccc1cc3ccccc3cc12.OB(O)O
InChIInChI=1S/C19H14.BH3O3/c1-13-5-4-8-18-17(13)10-9-16-11-14-6-2-3-7-15(14)12-19(16)18;2-1(3)4/h2-12H,1H3;2-4H
InChIKeyGGQVRIPUYXIFTP-UHFFFAOYSA-N
MW304.15 g/mol
LogP3.40
Rot. Bonds

About boric acid;4-methylbenzo[a]anthracene

boric acid;4-methylbenzo[a]anthracene (PubChem CID 175072566) has the molecular formula C19H17BO3 and a molecular weight of 304.15 g/mol. Its IUPAC name is boric acid;4-methylbenzo[a]anthracene.

Molecular Properties

Compound Nameboric acid;4-methylbenzo[a]anthracene
PubChem CID175072566
Molecular FormulaC19H17BO3
Molecular Weight304.15 g/mol
Exact Mass304.13
IUPAC Nameboric acid;4-methylbenzo[a]anthracene
SMILESCc1cccc2c1ccc1cc3ccccc3cc12.OB(O)O
InChIInChI=1S/C19H14.BH3O3/c1-13-5-4-8-18-17(13)10-9-16-11-14-6-2-3-7-15(14)12-19(16)18;2-1(3)4/h2-12H,1H3;2-4H
InChIKeyGGQVRIPUYXIFTP-UHFFFAOYSA-N
XLogP3.40
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.15
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methane;1-methylphenanthrene
CID 175001905
3-methylheptacyclo[25.3.1.12,6.17,11.112,16.117,21.122,26]hexatriaconta-1(30),2,4,6(36),7,9,11(35),12,14,16(34),17(33),18,20,22(32),23,25,27(31),28-octadecaene
CID 171043844
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
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
3,4-dimethylbenzo[a]anthracene
CID 154377924
bis(1,7-dimethylphenanthrene);1,8-dimethylphenanthrene;2,7-dimethylphenanthrene;3,6-dimethylphenanthrene;ethane;triphenylene
CID 161112434
2,9-dimethylpicene
CID 15509
hexaphen-1-ylboronic acid
CID 175577698
19,26-dimethylhexacyclo[12.12.0.02,11.05,10.016,25.018,23]hexacosa-1(26),2(11),3,5,7,9,12,14,16,18,20,22,24-tridecaene
CID 141092662
1,6-dimethylphenanthrene;ethane
CID 144939314
4-phenanthren-9-ylbenzo[a]anthracene
CID 59412790
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541

Frequently Asked Questions

What is the IUPAC name of boric acid;4-methylbenzo[a]anthracene?
The IUPAC name of boric acid;4-methylbenzo[a]anthracene (CID 175072566) is boric acid;4-methylbenzo[a]anthracene.
What is the SMILES notation for boric acid;4-methylbenzo[a]anthracene?
The canonical SMILES for boric acid;4-methylbenzo[a]anthracene is Cc1cccc2c1ccc1cc3ccccc3cc12.OB(O)O.
What is the InChIKey of boric acid;4-methylbenzo[a]anthracene?
The InChIKey is GGQVRIPUYXIFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.BH3O3/c1-13-5-4-8-18-17(13)10-9-16-11-14-6-2-3-7-15(14)12-19(16)18;2-1(3)4/h2-12H,1H3;2-4H.
What are the key properties of boric acid;4-methylbenzo[a]anthracene?
boric acid;4-methylbenzo[a]anthracene has a molecular weight of 304.15 g/mol, XLogP of 3.40, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for boric acid;4-methylbenzo[a]anthracene is sourced from PubChem (CID 175072566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).