anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene

C128H160 — CID 159428909

IUPACanthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H10.C16H14.3C14H10.2C10H8.C6H6.14C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;14*1-2/h1-10H;3-10H,1-2H3;3*1-10H;2*1-8H;1-6H;14*1-2H3
InChIKeyLQSQSIVFEHOYGI-UHFFFAOYSA-N
MW1698.69 g/mol
LogP42.91
Rot. Bonds

About anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene

anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene (PubChem CID 159428909) has the molecular formula C128H160 and a molecular weight of 1698.69 g/mol. Its IUPAC name is anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene.

Molecular Properties

Compound Nameanthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene
PubChem CID159428909
Molecular FormulaC128H160
Molecular Weight1698.69 g/mol
Exact Mass1697.25
IUPAC Nameanthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H10.C16H14.3C14H10.2C10H8.C6H6.14C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;14*1-2/h1-10H;3-10H,1-2H3;3*1-10H;2*1-8H;1-6H;14*1-2H3
InChIKeyLQSQSIVFEHOYGI-UHFFFAOYSA-N
XLogP42.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001698.69
LogP ≤ 542.91
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

anthracene;benzene;ethane;tris(9-methylanthracene);pyrene
CID 158651638
anthracene;benzene;ethane;naphthalene;pyrene
CID 159655599
anthracene;benzene;ethane;methane;naphthalene;phenanthrene
CID 165100434
anthracene;benzene;coronene;naphthalene;perylene;phenanthrene;pyrene;triphenylene
CID 159284619
anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
CID 158574724
33-methyloctacyclo[26.2.2.22,5.26,9.210,13.214,17.118,22.123,27]dotetraconta-1(30),2(42),3,5(41),6(40),7,9(39),10(38),11,13(37),14(36),15,17(35),18(34),19,21,23,25,27(33),28,31-henicosaene
CID 153310612
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene
CID 158089550
anthracene;naphthalene;phenanthrene
CID 158591187
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
ethane;9-methylanthracene;naphthalene
CID 161226057
anthracene;chrysene;9,10-diphenylanthracene;naphthalene;pyrene
CID 174820118

Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene?
The IUPAC name of anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene (CID 159428909) is anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene.
What is the SMILES notation for anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene?
The canonical SMILES for anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c2ccccc2c(C)c2ccccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2c(c1)ccc1ccccc12.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene?
The InChIKey is LQSQSIVFEHOYGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C16H14.3C14H10.2C10H8.C6H6.14C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;2*1-2-6-10-8-4-3-7-9(10)5-1;1-2-4-6-5-3-1;14*1-2/h1-10H;3-10H,1-2H3;3*1-10H;2*1-8H;1-6H;14*1-2H3.
What are the key properties of anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene?
anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene has a molecular weight of 1698.69 g/mol, XLogP of 42.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene is sourced from PubChem (CID 159428909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).