ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium

C40H48Y-2 — CID 158954289

IUPACethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium
SMILESCC.CC.CC.CC.Cc1cc2c3ccccc3ccc2c2ccccc12.Cc1cc[c-]c(-c2[c-]cccc2)c1.[Y]
InChIInChI=1S/C19H14.C13H10.4C2H6.Y/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;4*1-2;/h2-12H,1H3;2-7,10H,1H3;4*1-2H3;/q;-2;;;;;
InChIKeyDPYQDZDUPANAKR-UHFFFAOYSA-N
MW617.73 g/mol
LogP12.82
Rot. Bonds1

About ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium

ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium (PubChem CID 158954289) has the molecular formula C40H48Y-2 and a molecular weight of 617.73 g/mol. Its IUPAC name is ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium.

Molecular Properties

Compound Nameethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium
PubChem CID158954289
Molecular FormulaC40H48Y-2
Molecular Weight617.73 g/mol
Exact Mass617.28
IUPAC Nameethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium
SMILESCC.CC.CC.CC.Cc1cc2c3ccccc3ccc2c2ccccc12.Cc1cc[c-]c(-c2[c-]cccc2)c1.[Y]
InChIInChI=1S/C19H14.C13H10.4C2H6.Y/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;4*1-2;/h2-12H,1H3;2-7,10H,1H3;4*1-2H3;/q;-2;;;;;
InChIKeyDPYQDZDUPANAKR-UHFFFAOYSA-N
XLogP12.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.73
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium?
The IUPAC name of ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium (CID 158954289) is ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium.
What is the SMILES notation for ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium?
The canonical SMILES for ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium is CC.CC.CC.CC.Cc1cc2c3ccccc3ccc2c2ccccc12.Cc1cc[c-]c(-c2[c-]cccc2)c1.[Y].
What is the InChIKey of ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium?
The InChIKey is DPYQDZDUPANAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14.C13H10.4C2H6.Y/c1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17;1-11-6-5-9-13(10-11)12-7-3-2-4-8-12;4*1-2;/h2-12H,1H3;2-7,10H,1H3;4*1-2H3;/q;-2;;;;;.
What are the key properties of ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium?
ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium has a molecular weight of 617.73 g/mol, XLogP of 12.82, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methylchrysene;1-methyl-3-phenylbenzene-4-ide;yttrium is sourced from PubChem (CID 158954289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).