1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene

C66H52 — CID 162099603

IUPAC1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene
SMILESCc1cc2ccccc2c2ccc3ccccc3c12.Cc1cccc2ccc3cc4ccccc4cc3c12.Cc1cccc2ccc3ccccc3c12.Cc1ccccc1-c1ccccc1
InChIInChI=1S/2C19H14.C15H12.C13H12/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18;1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14;1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2*2-12H,1H3;2-10H,1H3;2-10H,1H3
InChIKeyZERXPOXRLYBSAW-UHFFFAOYSA-N
MW845.14 g/mol
LogP18.87
Rot. Bonds1

About 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene

1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene (PubChem CID 162099603) has the molecular formula C66H52 and a molecular weight of 845.14 g/mol. Its IUPAC name is 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene.

Molecular Properties

Compound Name1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene
PubChem CID162099603
Molecular FormulaC66H52
Molecular Weight845.14 g/mol
Exact Mass844.41
IUPAC Name1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene
SMILESCc1cc2ccccc2c2ccc3ccccc3c12.Cc1cccc2ccc3cc4ccccc4cc3c12.Cc1cccc2ccc3ccccc3c12.Cc1ccccc1-c1ccccc1
InChIInChI=1S/2C19H14.C15H12.C13H12/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18;1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14;1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2*2-12H,1H3;2-10H,1H3;2-10H,1H3
InChIKeyZERXPOXRLYBSAW-UHFFFAOYSA-N
XLogP18.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500845.14
LogP ≤ 518.87
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

12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 166544888
1-(2-methylphenyl)picene
CID 173138076
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
1-(2-phenylanthracen-1-yl)triphenylene
CID 166545008
11-phenylbenzo[a]anthracene
CID 123665695
3,5-dimethyl-9-phenylphenanthrene
CID 132535300
1-methylphenanthrene;2-methylphenanthrene;3-methylphenanthrene;4-methylphenanthrene
CID 158709590
anthracene;benzene;benzo[a]pyrene;benzo[c]phenanthrene;chrysene;coronene;fluoranthene;hexacyclo[12.8.0.02,11.03,8.04,21.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene;hexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene;naphthalene;perylene;phenanthrene;pyrene
CID 161323671
benzo[a]pyrene;fluoranthene;naphthalene;phenanthrene;pyrene
CID 159525445
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
1-(trideuteriomethyl)benzo[a]anthracene
CID 71750204
4-(4-benzo[a]anthracen-4-ylphenyl)benzo[a]anthracene
CID 59412541

Frequently Asked Questions

What is the IUPAC name of 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene?
The IUPAC name of 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene (CID 162099603) is 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene.
What is the SMILES notation for 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene?
The canonical SMILES for 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene is Cc1cc2ccccc2c2ccc3ccccc3c12.Cc1cccc2ccc3cc4ccccc4cc3c12.Cc1cccc2ccc3ccccc3c12.Cc1ccccc1-c1ccccc1.
What is the InChIKey of 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene?
The InChIKey is ZERXPOXRLYBSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H14.C15H12.C13H12/c1-13-12-15-7-3-4-8-16(15)18-11-10-14-6-2-5-9-17(14)19(13)18;1-13-5-4-8-14-9-10-17-11-15-6-2-3-7-16(15)12-18(17)19(13)14;1-11-5-4-7-13-10-9-12-6-2-3-8-14(12)15(11)13;1-11-7-5-6-10-13(11)12-8-3-2-4-9-12/h2*2-12H,1H3;2-10H,1H3;2-10H,1H3.
What are the key properties of 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene?
1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene has a molecular weight of 845.14 g/mol, XLogP of 18.87, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene is sourced from PubChem (CID 162099603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).