anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene

C129H124 — CID 158574724

IUPACanthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3c(ccc4ccccc43)cc2c1.c1ccc2cc3cc4ccccc4cc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/3C18H12.C16H10.2C14H10.C10H8.C7H8.7C2H6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7;7*1-2/h3*1-12H;1-10H;2*1-10H;1-8H;2-6H,1H3;7*1-2H3
InChIKeyHSNCQXHLZIOSDJ-UHFFFAOYSA-N
MW1674.41 g/mol
LogP40.03
Rot. Bonds

About anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene

anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene (PubChem CID 158574724) has the molecular formula C129H124 and a molecular weight of 1674.41 g/mol. Its IUPAC name is anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene.

Molecular Properties

Compound Nameanthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
PubChem CID158574724
Molecular FormulaC129H124
Molecular Weight1674.41 g/mol
Exact Mass1672.97
IUPAC Nameanthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3c(ccc4ccccc43)cc2c1.c1ccc2cc3cc4ccccc4cc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/3C18H12.C16H10.2C14H10.C10H8.C7H8.7C2H6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7;7*1-2/h3*1-12H;1-10H;2*1-10H;1-8H;2-6H,1H3;7*1-2H3
InChIKeyHSNCQXHLZIOSDJ-UHFFFAOYSA-N
XLogP40.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001674.41
LogP ≤ 540.03
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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CID 159428909
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CID 163844933
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
anthracene;benzene;ethane;tris(9-methylanthracene);pyrene
CID 158651638
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
3,9-dimethylphenanthrene;ethane;2-methylanthracene;2-methylphenanthrene;9-methylphenanthrene;1-methylpyrene;4-methylpyrene
CID 158321932
heptacyclo[16.12.0.02,15.04,13.06,11.020,29.021,26]triaconta-1(30),2,4,6,8,10,12,14,16,18,20(29),21,23,25,27-pentadecaene
CID 21087911
anthracene;benzene;ethane;naphthalene;pyrene
CID 159655599
anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
CID 174820118
1-methylnaphthalene;2-methylnaphthalene;1-methylphenanthrene;2-methylphenanthrene;4-methylphenanthrene;9-methylphenanthrene;toluene
CID 161242482
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
anthracene;benzene;ethane;methane;naphthalene;phenanthrene
CID 165100434

Frequently Asked Questions

What is the IUPAC name of anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene?
The IUPAC name of anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene (CID 158574724) is anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene.
What is the SMILES notation for anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene?
The canonical SMILES for anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene is CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1c3ccccc3ccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3c(ccc4ccccc43)cc2c1.c1ccc2cc3cc4ccccc4cc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.
What is the InChIKey of anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene?
The InChIKey is HSNCQXHLZIOSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12.C16H10.2C14H10.C10H8.C7H8.7C2H6/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-7-15-12-18-16(11-14(15)6-1)10-9-13-5-3-4-8-17(13)18;1-2-6-14-10-18-12-16-8-4-3-7-15(16)11-17(18)9-13(14)5-1;1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-6-10-8-4-3-7-9(10)5-1;1-7-5-3-2-4-6-7;7*1-2/h3*1-12H;1-10H;2*1-10H;1-8H;2-6H,1H3;7*1-2H3.
What are the key properties of anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene?
anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene has a molecular weight of 1674.41 g/mol, XLogP of 40.03, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene is sourced from PubChem (CID 158574724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).