bis(1,1'-biphenyl);ethane;naphthalene;toluene

C62H86 — CID 159439473

IUPACbis(1,1'-biphenyl);ethane;naphthalene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/2C12H10.C10H8.2C7H8.7C2H6/c2*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;2*1-7-5-3-2-4-6-7;7*1-2/h2*1-10H;1-8H;2*2-6H,1H3;7*1-2H3
InChIKeyLRZJSCTZABPRJX-UHFFFAOYSA-N
MW831.37 g/mol
LogP20.72
Rot. Bonds2

About bis(1,1'-biphenyl);ethane;naphthalene;toluene

bis(1,1'-biphenyl);ethane;naphthalene;toluene (PubChem CID 159439473) has the molecular formula C62H86 and a molecular weight of 831.37 g/mol. Its IUPAC name is bis(1,1'-biphenyl);ethane;naphthalene;toluene.

Molecular Properties

Compound Namebis(1,1'-biphenyl);ethane;naphthalene;toluene
PubChem CID159439473
Molecular FormulaC62H86
Molecular Weight831.37 g/mol
Exact Mass830.67
IUPAC Namebis(1,1'-biphenyl);ethane;naphthalene;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1
InChIInChI=1S/2C12H10.C10H8.2C7H8.7C2H6/c2*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;2*1-7-5-3-2-4-6-7;7*1-2/h2*1-10H;1-8H;2*2-6H,1H3;7*1-2H3
InChIKeyLRZJSCTZABPRJX-UHFFFAOYSA-N
XLogP20.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.37
LogP ≤ 520.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

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ethane;naphthalene;propane;toluene
CID 91119516
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CID 159937735
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Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);ethane;naphthalene;toluene?
The IUPAC name of bis(1,1'-biphenyl);ethane;naphthalene;toluene (CID 159439473) is bis(1,1'-biphenyl);ethane;naphthalene;toluene.
What is the SMILES notation for bis(1,1'-biphenyl);ethane;naphthalene;toluene?
The canonical SMILES for bis(1,1'-biphenyl);ethane;naphthalene;toluene is CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc2ccccc2c1.
What is the InChIKey of bis(1,1'-biphenyl);ethane;naphthalene;toluene?
The InChIKey is LRZJSCTZABPRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H10.C10H8.2C7H8.7C2H6/c2*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;2*1-7-5-3-2-4-6-7;7*1-2/h2*1-10H;1-8H;2*2-6H,1H3;7*1-2H3.
What are the key properties of bis(1,1'-biphenyl);ethane;naphthalene;toluene?
bis(1,1'-biphenyl);ethane;naphthalene;toluene has a molecular weight of 831.37 g/mol, XLogP of 20.72, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);ethane;naphthalene;toluene is sourced from PubChem (CID 159439473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).