anthracene;benzene;ethane;tris(9-methylanthracene);pyrene

C87H80 — CID 158651638

IUPACanthracene;benzene;ethane;tris(9-methylanthracene);pyrene
SMILESCC.CC.CC.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2cc2ccccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccccc1
InChIInChI=1S/C16H10.3C15H12.C14H10.C6H6.3C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;3*1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-4-6-5-3-1;3*1-2/h1-10H;3*2-10H,1H3;1-10H;1-6H;3*1-2H3
InChIKeyIBPZFGLMJGBFCK-UHFFFAOYSA-N
MW1125.60 g/mol
LogP26.25
Rot. Bonds

About anthracene;benzene;ethane;tris(9-methylanthracene);pyrene

anthracene;benzene;ethane;tris(9-methylanthracene);pyrene (PubChem CID 158651638) has the molecular formula C87H80 and a molecular weight of 1125.60 g/mol. Its IUPAC name is anthracene;benzene;ethane;tris(9-methylanthracene);pyrene.

Molecular Properties

Compound Nameanthracene;benzene;ethane;tris(9-methylanthracene);pyrene
PubChem CID158651638
Molecular FormulaC87H80
Molecular Weight1125.60 g/mol
Exact Mass1124.63
IUPAC Nameanthracene;benzene;ethane;tris(9-methylanthracene);pyrene
SMILESCC.CC.CC.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2cc2ccccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccccc1
InChIInChI=1S/C16H10.3C15H12.C14H10.C6H6.3C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;3*1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-4-6-5-3-1;3*1-2/h1-10H;3*2-10H,1H3;1-10H;1-6H;3*1-2H3
InChIKeyIBPZFGLMJGBFCK-UHFFFAOYSA-N
XLogP26.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.60
LogP ≤ 526.25
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;9,10-dimethylanthracene;ethane;naphthalene;phenanthrene;pyrene
CID 159428909
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
ethane;9-methylanthracene;naphthalene
CID 161226057
anthracene;benzene;ethane;naphthalene;pyrene
CID 159655599
9,10-dimethylanthracene;bis(9-methylanthracene)
CID 159714317
9-methylanthracene;naphthalene
CID 142881908
5,13-dimethylpentacene;ethane
CID 144696296
lithium;hydride;9-methylanthracene
CID 174773747
9-methylanthracene;2-methylnaphthalene
CID 159699144
anthracene;benzo[a]anthracene;chrysene;ethane;naphthalene;phenanthrene;pyrene;tetracene;toluene
CID 158574724
pentaphene;perylene
CID 159419403
6,13-dimethylpentacene;ethane
CID 123724624

Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;ethane;tris(9-methylanthracene);pyrene?
The IUPAC name of anthracene;benzene;ethane;tris(9-methylanthracene);pyrene (CID 158651638) is anthracene;benzene;ethane;tris(9-methylanthracene);pyrene.
What is the SMILES notation for anthracene;benzene;ethane;tris(9-methylanthracene);pyrene?
The canonical SMILES for anthracene;benzene;ethane;tris(9-methylanthracene);pyrene is CC.CC.CC.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2cc2ccccc12.Cc1c2ccccc2cc2ccccc12.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccccc1.
What is the InChIKey of anthracene;benzene;ethane;tris(9-methylanthracene);pyrene?
The InChIKey is IBPZFGLMJGBFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.3C15H12.C14H10.C6H6.3C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;3*1-11-14-8-4-2-6-12(14)10-13-7-3-5-9-15(11)13;1-2-6-12-10-14-8-4-3-7-13(14)9-11(12)5-1;1-2-4-6-5-3-1;3*1-2/h1-10H;3*2-10H,1H3;1-10H;1-6H;3*1-2H3.
What are the key properties of anthracene;benzene;ethane;tris(9-methylanthracene);pyrene?
anthracene;benzene;ethane;tris(9-methylanthracene);pyrene has a molecular weight of 1125.60 g/mol, XLogP of 26.25, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;ethane;tris(9-methylanthracene);pyrene is sourced from PubChem (CID 158651638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).