1,1'-biphenyl;ethane;4-phenylmorpholine;toluene

C35H49NO — CID 158356993

IUPAC1,1'-biphenyl;ethane;4-phenylmorpholine;toluene
SMILESCC.CC.CC.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C12H10.C10H13NO.C7H8.3C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-7-5-3-2-4-6-7;3*1-2/h1-10H;1-5H,6-9H2;2-6H,1H3;3*1-2H3
InChIKeyGSZPPPQHUPQSTP-UHFFFAOYSA-N
MW499.78 g/mol
LogP9.95
Rot. Bonds2

About 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene

1,1'-biphenyl;ethane;4-phenylmorpholine;toluene (PubChem CID 158356993) has the molecular formula C35H49NO and a molecular weight of 499.78 g/mol. Its IUPAC name is 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene.

Molecular Properties

Compound Name1,1'-biphenyl;ethane;4-phenylmorpholine;toluene
PubChem CID158356993
Molecular FormulaC35H49NO
Molecular Weight499.78 g/mol
Exact Mass499.38
IUPAC Name1,1'-biphenyl;ethane;4-phenylmorpholine;toluene
SMILESCC.CC.CC.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(N2CCOCC2)cc1
InChIInChI=1S/C12H10.C10H13NO.C7H8.3C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-7-5-3-2-4-6-7;3*1-2/h1-10H;1-5H,6-9H2;2-6H,1H3;3*1-2H3
InChIKeyGSZPPPQHUPQSTP-UHFFFAOYSA-N
XLogP9.95
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.78
LogP ≤ 59.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene?
The IUPAC name of 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene (CID 158356993) is 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene.
What is the SMILES notation for 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene?
The canonical SMILES for 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene is CC.CC.CC.Cc1ccccc1.c1ccc(-c2ccccc2)cc1.c1ccc(N2CCOCC2)cc1.
What is the InChIKey of 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene?
The InChIKey is GSZPPPQHUPQSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10.C10H13NO.C7H8.3C2H6/c1-3-7-11(8-4-1)12-9-5-2-6-10-12;1-2-4-10(5-3-1)11-6-8-12-9-7-11;1-7-5-3-2-4-6-7;3*1-2/h1-10H;1-5H,6-9H2;2-6H,1H3;3*1-2H3.
What are the key properties of 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene?
1,1'-biphenyl;ethane;4-phenylmorpholine;toluene has a molecular weight of 499.78 g/mol, XLogP of 9.95, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1'-biphenyl;ethane;4-phenylmorpholine;toluene is sourced from PubChem (CID 158356993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).