1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene

C70H90 — CID 158841778

IUPAC1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1
InChIInChI=1S/C18H14.C14H10.C12H10.C10H8.8C2H6/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;8*1-2/h1-14H;1-10H;1-10H;1-8H;8*1-2H3
InChIKeyIYIJAQLIFZLTCM-UHFFFAOYSA-N
MW931.49 g/mol
LogP23.42
Rot. Bonds3

About 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene

1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene (PubChem CID 158841778) has the molecular formula C70H90 and a molecular weight of 931.49 g/mol. Its IUPAC name is 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene.

Molecular Properties

Compound Name1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
PubChem CID158841778
Molecular FormulaC70H90
Molecular Weight931.49 g/mol
Exact Mass930.70
IUPAC Name1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1
InChIInChI=1S/C18H14.C14H10.C12H10.C10H8.8C2H6/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;8*1-2/h1-14H;1-10H;1-10H;1-8H;8*1-2H3
InChIKeyIYIJAQLIFZLTCM-UHFFFAOYSA-N
XLogP23.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.49
LogP ≤ 523.42
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

1,1'-biphenyl;naphthalene;phenanthrene
CID 157410235
anthracene;bis(1,1'-biphenyl);1,4-diphenylbenzene;ethane;naphthalene;phenanthrene;toluene
CID 161125240
benzene;1,4-diphenylbenzene;naphthalene;phenanthrene;pyrene;triphenylene
CID 174918554
1,1'-biphenyl;ethane;naphthalene
CID 160802649
ethane;methane;phenanthrene
CID 144938954
benzene;1,1'-biphenyl;ethane;methane;naphthalene
CID 159154953
ethane;methane;phenanthrene
CID 144939263
anthracene;benzene;ethane;methane;naphthalene;phenanthrene
CID 165100434
3-chrysen-3-yl-9-phenylchrysene
CID 140818401
bis(1,1'-biphenyl);ethane;naphthalene;toluene
CID 159439473
phenanthrene;toluene
CID 158347700
anthracene;tris(1,1'-biphenyl);tert-butylbenzene;heptakis(2,2-dimethylpropane);ethane;naphthalene;phenanthrene;toluene
CID 163831786

Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene?
The IUPAC name of 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene (CID 158841778) is 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene.
What is the SMILES notation for 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene?
The canonical SMILES for 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene is CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccc(-c3ccccc3)cc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2ccccc2c1.
What is the InChIKey of 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene?
The InChIKey is IYIJAQLIFZLTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14.C14H10.C12H10.C10H8.8C2H6/c1-3-7-15(8-4-1)17-11-13-18(14-12-17)16-9-5-2-6-10-16;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-6-10-8-4-3-7-9(10)5-1;8*1-2/h1-14H;1-10H;1-10H;1-8H;8*1-2H3.
What are the key properties of 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene?
1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene has a molecular weight of 931.49 g/mol, XLogP of 23.42, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;1,4-diphenylbenzene;ethane;naphthalene;phenanthrene is sourced from PubChem (CID 158841778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).