ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene

C119H146 — CID 158817490

IUPACethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2c3ccccc3ccc2c2ccccc12.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc2c1ccc1c3ccccc3ccc21.Cc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/4C19H14.C17H12.13C2H6/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;13*1-2/h4*2-12H,1H3;2-10H,1H3;13*1-2H3
InChIKeyIVLGZAXLCWNHBZ-UHFFFAOYSA-N
MW1576.48 g/mol
LogP39.95
Rot. Bonds

About ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene

ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene (PubChem CID 158817490) has the molecular formula C119H146 and a molecular weight of 1576.48 g/mol. Its IUPAC name is ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene.

Molecular Properties

Compound Nameethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
PubChem CID158817490
Molecular FormulaC119H146
Molecular Weight1576.48 g/mol
Exact Mass1575.14
IUPAC Nameethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2c3ccccc3ccc2c2ccccc12.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc2c1ccc1c3ccccc3ccc21.Cc1cccc2c3ccccc3c3ccccc3c12
InChIInChI=1S/4C19H14.C17H12.13C2H6/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;13*1-2/h4*2-12H,1H3;2-10H,1H3;13*1-2H3
InChIKeyIVLGZAXLCWNHBZ-UHFFFAOYSA-N
XLogP39.95
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms119
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001576.48
LogP ≤ 539.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene?
The IUPAC name of ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene (CID 158817490) is ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene.
What is the SMILES notation for ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene?
The canonical SMILES for ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1cc2c3ccccc3ccc2c2ccccc12.Cc1ccc2c3c(cccc13)-c1ccccc1-2.Cc1ccc2c3ccccc3c3ccccc3c2c1.Cc1cccc2c1ccc1c3ccccc3ccc21.Cc1cccc2c3ccccc3c3ccccc3c12.
What is the InChIKey of ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene?
The InChIKey is IVLGZAXLCWNHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C19H14.C17H12.13C2H6/c1-13-7-6-12-18-16-9-3-2-8-14(16)15-10-4-5-11-17(15)19(13)18;1-13-12-19-16-8-3-2-6-14(16)10-11-18(19)17-9-5-4-7-15(13)17;1-13-10-11-18-16-8-3-2-6-14(16)15-7-4-5-9-17(15)19(18)12-13;1-13-5-4-8-17-15(13)11-12-18-16-7-3-2-6-14(16)9-10-19(17)18;1-11-9-10-16-14-6-3-2-5-13(14)15-8-4-7-12(11)17(15)16;13*1-2/h4*2-12H,1H3;2-10H,1H3;13*1-2H3.
What are the key properties of ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene?
ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene has a molecular weight of 1576.48 g/mol, XLogP of 39.95, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-methylchrysene;6-methylchrysene;3-methylfluoranthene;1-methyltriphenylene;2-methyltriphenylene is sourced from PubChem (CID 158817490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).