anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene

C140H178 — CID 158806835

IUPACanthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.Cc1c2ccccc2c(C)c2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1C.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1
InChIInChI=1S/C16H14.C15H12.2C14H10.2C10H8.3C8H10.2C6H6.C3H8.11C2H6/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)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;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-2-4-6-5-3-1;1-3-2;11*1-2/h3-10H,1-2H3;2-10H,1H3;2*1-10H;2*1-8H;3*3-6H,1-2H3;2*1-6H;3H2,1-2H3;11*1-2H3
InChIKeyIUEIANFWGACLJV-UHFFFAOYSA-N
MW1860.96 g/mol
LogP45.56
Rot. Bonds

About anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene

anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene (PubChem CID 158806835) has the molecular formula C140H178 and a molecular weight of 1860.96 g/mol. Its IUPAC name is anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene.

Molecular Properties

Compound Nameanthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene
PubChem CID158806835
Molecular FormulaC140H178
Molecular Weight1860.96 g/mol
Exact Mass1859.39
IUPAC Nameanthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.Cc1c2ccccc2c(C)c2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1C.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1
InChIInChI=1S/C16H14.C15H12.2C14H10.2C10H8.3C8H10.2C6H6.C3H8.11C2H6/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)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;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-2-4-6-5-3-1;1-3-2;11*1-2/h3-10H,1-2H3;2-10H,1H3;2*1-10H;2*1-8H;3*3-6H,1-2H3;2*1-6H;3H2,1-2H3;11*1-2H3
InChIKeyIUEIANFWGACLJV-UHFFFAOYSA-N
XLogP45.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001860.96
LogP ≤ 545.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 162072402
2,6-dimethylanthracene;9,10-dimethylanthracene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,3-xylene;1,4-xylene
CID 157392918
2-methylanthracene;9-methylanthracene;1-methylnaphthalene;2-methylnaphthalene;2-methylphenanthrene;9-methylphenanthrene;toluene
CID 158097915
9-methylanthracene;2-methylnaphthalene
CID 159699144
ethane;methane;bis(1-methylnaphthalene);propane;toluene
CID 160954543
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
propane;1,2-xylene;1,3-xylene
CID 153377631
ethane;9-methylanthracene;naphthalene
CID 161226057
1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,5-dimethylnaphthalene;2,6-dimethylnaphthalene;ethane;1,2-xylene;1,3-xylene;1,4-xylene
CID 158627561
ethane;1-methylnaphthalene;toluene
CID 91013579
9-methylanthracene;naphthalene
CID 142881908
ethane;naphthalene;propane;toluene
CID 91119516

Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene?
The IUPAC name of anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene (CID 158806835) is anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene.
What is the SMILES notation for anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene?
The canonical SMILES for anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CCC.Cc1c2ccccc2c(C)c2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1ccc(C)cc1.Cc1cccc(C)c1.Cc1ccccc1C.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.
What is the InChIKey of anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene?
The InChIKey is IUEIANFWGACLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.C15H12.2C14H10.2C10H8.3C8H10.2C6H6.C3H8.11C2H6/c1-11-13-7-3-5-9-15(13)12(2)16-10-6-4-8-14(11)16;1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)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;1-7-3-5-8(2)6-4-7;1-7-4-3-5-8(2)6-7;1-7-5-3-4-6-8(7)2;2*1-2-4-6-5-3-1;1-3-2;11*1-2/h3-10H,1-2H3;2-10H,1H3;2*1-10H;2*1-8H;3*3-6H,1-2H3;2*1-6H;3H2,1-2H3;11*1-2H3.
What are the key properties of anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene?
anthracene;benzene;9,10-dimethylanthracene;ethane;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene has a molecular weight of 1860.96 g/mol, XLogP of 45.56, 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;9-methylanthracene;naphthalene;propane;1,2-xylene;1,3-xylene;1,4-xylene is sourced from PubChem (CID 158806835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).