benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene

C87H130 — CID 158089550

IUPACbenzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c2ccccc2c2ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H14.2C14H10.C10H8.C6H6.13C2H6.CH4/c1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;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;1-2-4-6-5-3-1;13*1-2;/h3-10H,1-2H3;2*1-10H;1-8H;1-6H;13*1-2H3;1H4
InChIKeyFNXUXGJYJUZGQR-UHFFFAOYSA-N
MW1176.00 g/mol
LogP31.10
Rot. Bonds

About benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene

benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene (PubChem CID 158089550) has the molecular formula C87H130 and a molecular weight of 1176.00 g/mol. Its IUPAC name is benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene.

Molecular Properties

Compound Namebenzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene
PubChem CID158089550
Molecular FormulaC87H130
Molecular Weight1176.00 g/mol
Exact Mass1175.02
IUPAC Namebenzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene
SMILESC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c2ccccc2c2ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1
InChIInChI=1S/C16H14.2C14H10.C10H8.C6H6.13C2H6.CH4/c1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;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;1-2-4-6-5-3-1;13*1-2;/h3-10H,1-2H3;2*1-10H;1-8H;1-6H;13*1-2H3;1H4
InChIKeyFNXUXGJYJUZGQR-UHFFFAOYSA-N
XLogP31.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001176.00
LogP ≤ 531.10
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 benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene?
The IUPAC name of benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene (CID 158089550) is benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene.
What is the SMILES notation for benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene?
The canonical SMILES for benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene is C.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1c(C)c2ccccc2c2ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.
What is the InChIKey of benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene?
The InChIKey is FNXUXGJYJUZGQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14.2C14H10.C10H8.C6H6.13C2H6.CH4/c1-11-12(2)14-8-4-6-10-16(14)15-9-5-3-7-13(11)15;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;1-2-4-6-5-3-1;13*1-2;/h3-10H,1-2H3;2*1-10H;1-8H;1-6H;13*1-2H3;1H4.
What are the key properties of benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene?
benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene has a molecular weight of 1176.00 g/mol, XLogP of 31.10, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;9,10-dimethylphenanthrene;ethane;methane;naphthalene;phenanthrene is sourced from PubChem (CID 158089550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).