3-methylbenzo[j]aceanthrylene

C21H14 — CID 18761

IUPAC3-methylbenzo[j]aceanthrylene
SMILESCc1ccc2cc3c(ccc4ccccc43)c3c2c1C=C3
InChIInChI=1S/C21H14/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-12H,1H3
InChIKeyHUIUEHNRLHPDBT-UHFFFAOYSA-N
MW266.34 g/mol
LogP5.94
Rot. Bonds

About 3-methylbenzo[j]aceanthrylene

3-methylbenzo[j]aceanthrylene (PubChem CID 18761) has the molecular formula C21H14 and a molecular weight of 266.34 g/mol. Its IUPAC name is 3-methylbenzo[j]aceanthrylene.

Molecular Properties

Compound Name3-methylbenzo[j]aceanthrylene
PubChem CID18761
Molecular FormulaC21H14
Molecular Weight266.34 g/mol
Exact Mass266.11
IUPAC Name3-methylbenzo[j]aceanthrylene
SMILESCc1ccc2cc3c(ccc4ccccc43)c3c2c1C=C3
InChIInChI=1S/C21H14/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-12H,1H3
InChIKeyHUIUEHNRLHPDBT-UHFFFAOYSA-N
XLogP5.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.34
LogP ≤ 55.94
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

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benzo[b]triphenylene;ethane;1-methylcoronene;naphthalene;phenanthrene;toluene;triphenylene
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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
naphtho[1,2-b]phenanthrene
CID 5889
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
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
benzo[a]anthracen-7-yl hypobromite
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1-chloro-2-methylphenanthrene
CID 121302628
30-methylundecacyclo[36.3.1.02,27.04,25.06,23.07,12.013,22.015,20.028,41.031,40.034,39]dotetraconta-1(42),2,4,6(23),7,9,11,13,15,17,19,21,24,26,28(41),29,31(40),32,34(39),35,37-henicosaene
CID 123954311
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CID 175001905
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CID 100959540

Frequently Asked Questions

What is the IUPAC name of 3-methylbenzo[j]aceanthrylene?
The IUPAC name of 3-methylbenzo[j]aceanthrylene (CID 18761) is 3-methylbenzo[j]aceanthrylene.
What is the SMILES notation for 3-methylbenzo[j]aceanthrylene?
The canonical SMILES for 3-methylbenzo[j]aceanthrylene is Cc1ccc2cc3c(ccc4ccccc43)c3c2c1C=C3.
What is the InChIKey of 3-methylbenzo[j]aceanthrylene?
The InChIKey is HUIUEHNRLHPDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14/c1-13-6-7-15-12-20-17-5-3-2-4-14(17)8-9-18(20)19-11-10-16(13)21(15)19/h2-12H,1H3.
What are the key properties of 3-methylbenzo[j]aceanthrylene?
3-methylbenzo[j]aceanthrylene has a molecular weight of 266.34 g/mol, XLogP of 5.94, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbenzo[j]aceanthrylene is sourced from PubChem (CID 18761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).