anthracene;naphthalene;pyrene;octacosahydrate

C100H124O28 — CID 163686062

IUPACanthracene;naphthalene;pyrene;octacosahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/3C16H10.3C14H10.C10H8.28H2O/c3*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;3*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;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*1-10H;3*1-10H;1-8H;28*1H2
InChIKeyUSNOJQCAFASFHS-UHFFFAOYSA-N
MW1774.06 g/mol
LogP5.48
Rot. Bonds

About anthracene;naphthalene;pyrene;octacosahydrate

anthracene;naphthalene;pyrene;octacosahydrate (PubChem CID 163686062) has the molecular formula C100H124O28 and a molecular weight of 1774.06 g/mol. Its IUPAC name is anthracene;naphthalene;pyrene;octacosahydrate.

Molecular Properties

Compound Nameanthracene;naphthalene;pyrene;octacosahydrate
PubChem CID163686062
Molecular FormulaC100H124O28
Molecular Weight1774.06 g/mol
Exact Mass1772.83
IUPAC Nameanthracene;naphthalene;pyrene;octacosahydrate
SMILESO.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1
InChIInChI=1S/3C16H10.3C14H10.C10H8.28H2O/c3*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;3*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;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*1-10H;3*1-10H;1-8H;28*1H2
InChIKeyUSNOJQCAFASFHS-UHFFFAOYSA-N
XLogP5.48
TPSA882.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001774.06
LogP ≤ 55.48
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 159655599
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CID 172997689
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CID 159284619
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CID 142706236
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CID 175873743
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CID 159428909
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anthracene;ethane;naphthalene
CID 159079166
anthracene;vanadium
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CID 131739126
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CID 22662646

Frequently Asked Questions

What is the IUPAC name of anthracene;naphthalene;pyrene;octacosahydrate?
The IUPAC name of anthracene;naphthalene;pyrene;octacosahydrate (CID 163686062) is anthracene;naphthalene;pyrene;octacosahydrate.
What is the SMILES notation for anthracene;naphthalene;pyrene;octacosahydrate?
The canonical SMILES for anthracene;naphthalene;pyrene;octacosahydrate is O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1cc2ccc3cccc4ccc(c1)c2c34.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2cc3ccccc3cc2c1.c1ccc2ccccc2c1.
What is the InChIKey of anthracene;naphthalene;pyrene;octacosahydrate?
The InChIKey is USNOJQCAFASFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/3C16H10.3C14H10.C10H8.28H2O/c3*1-3-11-7-9-13-5-2-6-14-10-8-12(4-1)15(11)16(13)14;3*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;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h3*1-10H;3*1-10H;1-8H;28*1H2.
What are the key properties of anthracene;naphthalene;pyrene;octacosahydrate?
anthracene;naphthalene;pyrene;octacosahydrate has a molecular weight of 1774.06 g/mol, XLogP of 5.48, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene;naphthalene;pyrene;octacosahydrate is sourced from PubChem (CID 163686062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).