phenanthrene;toluene

C21H18 — CID 158347700

IUPACphenanthrene;toluene
SMILESCc1ccccc1.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C7H8/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-7-5-3-2-4-6-7/h1-10H;2-6H,1H3
InChIKeyGRXXTGCGWKHSDD-UHFFFAOYSA-N
MW270.38 g/mol
LogP5.99
Rot. Bonds

About phenanthrene;toluene

phenanthrene;toluene (PubChem CID 158347700) has the molecular formula C21H18 and a molecular weight of 270.38 g/mol. Its IUPAC name is phenanthrene;toluene.

Molecular Properties

Compound Namephenanthrene;toluene
PubChem CID158347700
Molecular FormulaC21H18
Molecular Weight270.38 g/mol
Exact Mass270.14
IUPAC Namephenanthrene;toluene
SMILESCc1ccccc1.c1ccc2c(c1)ccc1ccccc12
InChIInChI=1S/C14H10.C7H8/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-7-5-3-2-4-6-7/h1-10H;2-6H,1H3
InChIKeyGRXXTGCGWKHSDD-UHFFFAOYSA-N
XLogP5.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.38
LogP ≤ 55.99
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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Related Compounds

anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
ethane;1-methylnaphthalene;toluene
CID 91013579
ethane;methane;phenanthrene
CID 144938954
ethane;methane;phenanthrene
CID 144939263
1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
CID 158841778
phenanthrene;sulfane
CID 159172584
phenanthrene;phosphane
CID 161431298
titanium(2+);toluene
CID 22023820
benzene;toluene
CID 158487474
methylcyclotriacontapentadecaene
CID 101240530
ethane;naphthalene;propane;toluene
CID 91119516
ethane;naphthalene;propane;toluene
CID 159937735

Frequently Asked Questions

What is the IUPAC name of phenanthrene;toluene?
The IUPAC name of phenanthrene;toluene (CID 158347700) is phenanthrene;toluene.
What is the SMILES notation for phenanthrene;toluene?
The canonical SMILES for phenanthrene;toluene is Cc1ccccc1.c1ccc2c(c1)ccc1ccccc12.
What is the InChIKey of phenanthrene;toluene?
The InChIKey is GRXXTGCGWKHSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C7H8/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-7-5-3-2-4-6-7/h1-10H;2-6H,1H3.
What are the key properties of phenanthrene;toluene?
phenanthrene;toluene has a molecular weight of 270.38 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthrene;toluene is sourced from PubChem (CID 158347700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).