bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)

C63H86O — CID 159085981

IUPACbis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
SMILESC#CC.C#CC.C#CC.C#CC.C#CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.2C12H10.5C3H4.6C2H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;5*1-3-2;6*1-2/h1-10H;2*1-10H;5*1H,2H3;6*1-2H3
InChIKeyKBLIERPXAKABLH-UHFFFAOYSA-N
MW859.38 g/mol
LogP19.54
Rot. Bonds4

About bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)

bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne) (PubChem CID 159085981) has the molecular formula C63H86O and a molecular weight of 859.38 g/mol. Its IUPAC name is bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne).

Molecular Properties

Compound Namebis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
PubChem CID159085981
Molecular FormulaC63H86O
Molecular Weight859.38 g/mol
Exact Mass858.67
IUPAC Namebis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)
SMILESC#CC.C#CC.C#CC.C#CC.C#CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C12H10O.2C12H10.5C3H4.6C2H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;5*1-3-2;6*1-2/h1-10H;2*1-10H;5*1H,2H3;6*1-2H3
InChIKeyKBLIERPXAKABLH-UHFFFAOYSA-N
XLogP19.54
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.38
LogP ≤ 519.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,1'-biphenyl;but-2-yne;ethane;phenoxybenzene;prop-1-ynylbenzene
CID 159634981
ethane;1-methyl-4-(4-methylphenyl)benzene;phenoxybenzene
CID 142829586
ethane;phenoxybenzene;propane
CID 90923491
potassium phenoxybenzene
CID 19858586
iron;phenoxybenzene
CID 174434720
CID 159259752
CID 159259752
benzene;1,1'-biphenyl;ethane
CID 158550617
lithium;hydride;1-phenyl-4-(4-phenylphenoxy)benzene
CID 175041898
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
potassium;hydride;phenoxybenzene
CID 173391576
1,1'-biphenyl;ethane;hydrobromide
CID 90342014
1,4-bis[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]benzene;ethane;1-phenyl-4-[4-[4-[4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 162041275

Frequently Asked Questions

What is the IUPAC name of bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)?
The IUPAC name of bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne) (CID 159085981) is bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne).
What is the SMILES notation for bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)?
The canonical SMILES for bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne) is C#CC.C#CC.C#CC.C#CC.C#CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccc(-c2ccccc2)cc1.c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)?
The InChIKey is KBLIERPXAKABLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O.2C12H10.5C3H4.6C2H6/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;2*1-3-7-11(8-4-1)12-9-5-2-6-10-12;5*1-3-2;6*1-2/h1-10H;2*1-10H;5*1H,2H3;6*1-2H3.
What are the key properties of bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne)?
bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne) has a molecular weight of 859.38 g/mol, XLogP of 19.54, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,1'-biphenyl);ethane;phenoxybenzene;pentakis(prop-1-yne) is sourced from PubChem (CID 159085981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).