benzene;ethane;methane;naphthalene;perylene;phenanthrene

C265H458 — CID 158942771

IUPACbenzene;ethane;methane;naphthalene;perylene;phenanthrene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C20H12.2C14H10.C10H8.9C6H6.56C2H6.CH4/c3*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1;9*1-2-4-6-5-3-1;56*1-2;/h3*1-12H;2*1-10H;1-8H;9*1-6H;56*1-2H3;1H4
InChIKeyJKLMQQCBRRUHBB-UHFFFAOYSA-N
MW3644.58 g/mol
LogP101.32
Rot. Bonds

About benzene;ethane;methane;naphthalene;perylene;phenanthrene

benzene;ethane;methane;naphthalene;perylene;phenanthrene (PubChem CID 158942771) has the molecular formula C265H458 and a molecular weight of 3644.58 g/mol. Its IUPAC name is benzene;ethane;methane;naphthalene;perylene;phenanthrene.

Molecular Properties

Compound Namebenzene;ethane;methane;naphthalene;perylene;phenanthrene
PubChem CID158942771
Molecular FormulaC265H458
Molecular Weight3644.58 g/mol
Exact Mass3641.58
IUPAC Namebenzene;ethane;methane;naphthalene;perylene;phenanthrene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/3C20H12.2C14H10.C10H8.9C6H6.56C2H6.CH4/c3*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1;9*1-2-4-6-5-3-1;56*1-2;/h3*1-12H;2*1-10H;1-8H;9*1-6H;56*1-2H3;1H4
InChIKeyJKLMQQCBRRUHBB-UHFFFAOYSA-N
XLogP101.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms265
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5003644.58
LogP ≤ 5101.32
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 benzene;ethane;methane;naphthalene;perylene;phenanthrene?
The IUPAC name of benzene;ethane;methane;naphthalene;perylene;phenanthrene (CID 158942771) is benzene;ethane;methane;naphthalene;perylene;phenanthrene.
What is the SMILES notation for benzene;ethane;methane;naphthalene;perylene;phenanthrene?
The canonical SMILES for benzene;ethane;methane;naphthalene;perylene;phenanthrene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;ethane;methane;naphthalene;perylene;phenanthrene?
The InChIKey is JKLMQQCBRRUHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H12.2C14H10.C10H8.9C6H6.56C2H6.CH4/c3*1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;2*1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-2-6-10-8-4-3-7-9(10)5-1;9*1-2-4-6-5-3-1;56*1-2;/h3*1-12H;2*1-10H;1-8H;9*1-6H;56*1-2H3;1H4.
What are the key properties of benzene;ethane;methane;naphthalene;perylene;phenanthrene?
benzene;ethane;methane;naphthalene;perylene;phenanthrene has a molecular weight of 3644.58 g/mol, XLogP of 101.32, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;ethane;methane;naphthalene;perylene;phenanthrene is sourced from PubChem (CID 158942771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).