anthracene;benzene;ethane;naphthalene;pyrene

C62H82 — CID 159655599

IUPACanthracene;benzene;ethane;naphthalene;pyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H10.C14H10.C10H8.C6H6.8C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;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;1-2-4-6-5-3-1;8*1-2/h1-10H;1-10H;1-8H;1-6H;8*1-2H3
InChIKeyMSDBHVLVXGHBFB-UHFFFAOYSA-N
MW827.34 g/mol
LogP21.31
Rot. Bonds

About anthracene;benzene;ethane;naphthalene;pyrene

anthracene;benzene;ethane;naphthalene;pyrene (PubChem CID 159655599) has the molecular formula C62H82 and a molecular weight of 827.34 g/mol. Its IUPAC name is anthracene;benzene;ethane;naphthalene;pyrene.

Molecular Properties

Compound Nameanthracene;benzene;ethane;naphthalene;pyrene
PubChem CID159655599
Molecular FormulaC62H82
Molecular Weight827.34 g/mol
Exact Mass826.64
IUPAC Nameanthracene;benzene;ethane;naphthalene;pyrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H10.C14H10.C10H8.C6H6.8C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;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;1-2-4-6-5-3-1;8*1-2/h1-10H;1-10H;1-8H;1-6H;8*1-2H3
InChIKeyMSDBHVLVXGHBFB-UHFFFAOYSA-N
XLogP21.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.34
LogP ≤ 521.31
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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Frequently Asked Questions

What is the IUPAC name of anthracene;benzene;ethane;naphthalene;pyrene?
The IUPAC name of anthracene;benzene;ethane;naphthalene;pyrene (CID 159655599) is anthracene;benzene;ethane;naphthalene;pyrene.
What is the SMILES notation for anthracene;benzene;ethane;naphthalene;pyrene?
The canonical SMILES for anthracene;benzene;ethane;naphthalene;pyrene is CC.CC.CC.CC.CC.CC.CC.CC.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of anthracene;benzene;ethane;naphthalene;pyrene?
The InChIKey is MSDBHVLVXGHBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10.C14H10.C10H8.C6H6.8C2H6/c1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;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;1-2-4-6-5-3-1;8*1-2/h1-10H;1-10H;1-8H;1-6H;8*1-2H3.
What are the key properties of anthracene;benzene;ethane;naphthalene;pyrene?
anthracene;benzene;ethane;naphthalene;pyrene has a molecular weight of 827.34 g/mol, XLogP of 21.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;benzene;ethane;naphthalene;pyrene is sourced from PubChem (CID 159655599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).