benzene;1,1'-biphenyl;(E)-but-2-ene;ethane

C46H84 — CID 161147131

IUPACbenzene;1,1'-biphenyl;(E)-but-2-ene;ethane
SMILESC/C=C/C.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C12H10.2C6H6.C4H8.9C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;1-3-4-2;9*1-2/h1-10H;2*1-6H;3-4H,1-2H3;9*1-2H3/b;;;4-3+;;;;;;;;;
InChIKeyUOEXUTWYHVXSEE-DUMIDNTQSA-N
MW637.18 g/mol
LogP17.55
Rot. Bonds1

About benzene;1,1'-biphenyl;(E)-but-2-ene;ethane

benzene;1,1'-biphenyl;(E)-but-2-ene;ethane (PubChem CID 161147131) has the molecular formula C46H84 and a molecular weight of 637.18 g/mol. Its IUPAC name is benzene;1,1'-biphenyl;(E)-but-2-ene;ethane.

Molecular Properties

Compound Namebenzene;1,1'-biphenyl;(E)-but-2-ene;ethane
PubChem CID161147131
Molecular FormulaC46H84
Molecular Weight637.18 g/mol
Exact Mass636.66
IUPAC Namebenzene;1,1'-biphenyl;(E)-but-2-ene;ethane
SMILESC/C=C/C.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccccc1.c1ccccc1
InChIInChI=1S/C12H10.2C6H6.C4H8.9C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;1-3-4-2;9*1-2/h1-10H;2*1-6H;3-4H,1-2H3;9*1-2H3/b;;;4-3+;;;;;;;;;
InChIKeyUOEXUTWYHVXSEE-DUMIDNTQSA-N
XLogP17.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.18
LogP ≤ 517.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzene;1,1'-biphenyl;ethane
CID 158550617
1,1'-biphenyl;ethane;prop-1-ene
CID 156726173
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
benzene;1,1'-biphenyl;ethane;methane
CID 161215689
benzene;but-2-ene;ethane
CID 91395285
benzene;tris(1,1'-biphenyl)
CID 162155747
ethane;1,3,5-triphenylbenzene
CID 142123051
1,4-diphenylbenzene;ethane;methanamine
CID 168951795
1,1'-biphenyl;ethane;naphthalene
CID 160802649
1,1'-biphenyl;ethane;(3Z,5Z)-hepta-1,3,5-triene;(3Z,5Z)-octa-1,3,5,7-tetraene
CID 145276340
1,1'-biphenyl;mercury
CID 67099988

Frequently Asked Questions

What is the IUPAC name of benzene;1,1'-biphenyl;(E)-but-2-ene;ethane?
The IUPAC name of benzene;1,1'-biphenyl;(E)-but-2-ene;ethane (CID 161147131) is benzene;1,1'-biphenyl;(E)-but-2-ene;ethane.
What is the SMILES notation for benzene;1,1'-biphenyl;(E)-but-2-ene;ethane?
The canonical SMILES for benzene;1,1'-biphenyl;(E)-but-2-ene;ethane is C/C=C/C.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2ccccc2)cc1.c1ccccc1.c1ccccc1.
What is the InChIKey of benzene;1,1'-biphenyl;(E)-but-2-ene;ethane?
The InChIKey is UOEXUTWYHVXSEE-DUMIDNTQSA-N. The full InChI is InChI=1S/C12H10.2C6H6.C4H8.9C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;2*1-2-4-6-5-3-1;1-3-4-2;9*1-2/h1-10H;2*1-6H;3-4H,1-2H3;9*1-2H3/b;;;4-3+;;;;;;;;;.
What are the key properties of benzene;1,1'-biphenyl;(E)-but-2-ene;ethane?
benzene;1,1'-biphenyl;(E)-but-2-ene;ethane has a molecular weight of 637.18 g/mol, XLogP of 17.55, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;1,1'-biphenyl;(E)-but-2-ene;ethane is sourced from PubChem (CID 161147131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).