2-methyl-2H-benzo[j]aceanthrylene-1,1-diol

C21H16O2 — CID 19993800

IUPAC2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
SMILESCC1c2cccc3cc4c(ccc5ccccc54)c(c23)C1(O)O
InChIInChI=1S/C21H16O2/c1-12-15-8-4-6-14-11-18-16-7-3-2-5-13(16)9-10-17(18)20(19(14)15)21(12,22)23/h2-12,22-23H,1H3
InChIKeySQHXHINFTYSNIJ-UHFFFAOYSA-N
MW300.36 g/mol
LogP4.40
Rot. Bonds

About 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol

2-methyl-2H-benzo[j]aceanthrylene-1,1-diol (PubChem CID 19993800) has the molecular formula C21H16O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol.

Molecular Properties

Compound Name2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
PubChem CID19993800
Molecular FormulaC21H16O2
Molecular Weight300.36 g/mol
Exact Mass300.12
IUPAC Name2-methyl-2H-benzo[j]aceanthrylene-1,1-diol
SMILESCC1c2cccc3cc4c(ccc5ccccc54)c(c23)C1(O)O
InChIInChI=1S/C21H16O2/c1-12-15-8-4-6-14-11-18-16-7-3-2-5-13(16)9-10-17(18)20(19(14)15)21(12,22)23/h2-12,22-23H,1H3
InChIKeySQHXHINFTYSNIJ-UHFFFAOYSA-N
XLogP4.40
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

N-naphtho[1,2-b]phenanthren-14-ylbutanamide
CID 90486931
phenanthrene;pyrene;triphenylene
CID 162115949
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
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
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
1-(methoxymethyl)-1,2-dihydrobenzo[j]aceanthrylene
CID 175233426
naphtho[1,2-b]phenanthrene
CID 5889
ethene;picene
CID 175286520
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
heptacyclo[18.6.2.02,15.03,8.09,14.017,27.024,28]octacosa-1(27),2(15),3,5,7,9,11,13,16,18,20(28),21,23,25-tetradecaene
CID 15820916
chrysene;icosakis(2-methylpropane);perylene;phenanthrene;pyrene;triphenylene
CID 162052721

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
The IUPAC name of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol (CID 19993800) is 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol.
What is the SMILES notation for 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
The canonical SMILES for 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol is CC1c2cccc3cc4c(ccc5ccccc54)c(c23)C1(O)O.
What is the InChIKey of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
The InChIKey is SQHXHINFTYSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16O2/c1-12-15-8-4-6-14-11-18-16-7-3-2-5-13(16)9-10-17(18)20(19(14)15)21(12,22)23/h2-12,22-23H,1H3.
What are the key properties of 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol?
2-methyl-2H-benzo[j]aceanthrylene-1,1-diol has a molecular weight of 300.36 g/mol, XLogP of 4.40, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2H-benzo[j]aceanthrylene-1,1-diol is sourced from PubChem (CID 19993800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).