3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene

C78H54O — CID 162130510

IUPAC3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene
SMILESCOc1ccc2c3cccc4cccc(c5cccc1c52)c43.Cc1c2ccccc2c2ccc3cccc4ccc1c2c43.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C21H14O.2C21H14.C15H12/c1-22-19-12-11-17-15-8-3-6-13-5-2-7-14(20(13)15)16-9-4-10-18(19)21(16)17;1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h2-12H,1H3;2*2-12H,1H3;2-10H,1H3
InChIKeyZIPGKQQFPWXQMD-UHFFFAOYSA-N
MW1007.29 g/mol
LogP22.14
Rot. Bonds1

About 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene

3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene (PubChem CID 162130510) has the molecular formula C78H54O and a molecular weight of 1007.29 g/mol. Its IUPAC name is 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene.

Molecular Properties

Compound Name3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene
PubChem CID162130510
Molecular FormulaC78H54O
Molecular Weight1007.29 g/mol
Exact Mass1006.42
IUPAC Name3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene
SMILESCOc1ccc2c3cccc4cccc(c5cccc1c52)c43.Cc1c2ccccc2c2ccc3cccc4ccc1c2c43.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43
InChIInChI=1S/C21H14O.2C21H14.C15H12/c1-22-19-12-11-17-15-8-3-6-13-5-2-7-14(20(13)15)16-9-4-10-18(19)21(16)17;1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h2-12H,1H3;2*2-12H,1H3;2-10H,1H3
InChIKeyZIPGKQQFPWXQMD-UHFFFAOYSA-N
XLogP22.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.29
LogP ≤ 522.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Frequently Asked Questions

What is the IUPAC name of 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene?
The IUPAC name of 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene (CID 162130510) is 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene.
What is the SMILES notation for 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene?
The canonical SMILES for 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene is COc1ccc2c3cccc4cccc(c5cccc1c52)c43.Cc1c2ccccc2c2ccc3cccc4ccc1c2c43.Cc1cc2ccccc2c2ccccc12.Cc1ccc2c3cccc4cccc(c5cccc1c52)c43.
What is the InChIKey of 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene?
The InChIKey is ZIPGKQQFPWXQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14O.2C21H14.C15H12/c1-22-19-12-11-17-15-8-3-6-13-5-2-7-14(20(13)15)16-9-4-10-18(19)21(16)17;1-13-11-12-19-17-9-3-6-14-5-2-8-16(20(14)17)18-10-4-7-15(13)21(18)19;1-13-16-7-2-3-8-18(16)19-12-10-15-6-4-5-14-9-11-17(13)21(19)20(14)15;1-11-10-12-6-2-3-8-14(12)15-9-5-4-7-13(11)15/h2-12H,1H3;2*2-12H,1H3;2-10H,1H3.
What are the key properties of 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene?
3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene has a molecular weight of 1007.29 g/mol, XLogP of 22.14, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxyperylene;6-methylbenzo[a]pyrene;3-methylperylene;9-methylphenanthrene is sourced from PubChem (CID 162130510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).