bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane

C42H46N2S — CID 138503340

IUPACbis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccc(N3C4CC5CC(C4)CC3C5)cc2)c2ccc(N3C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C42H46N2S/c1-3-7-39(8-4-1)45(40-9-5-2-6-10-40,41-15-11-33(12-16-41)43-35-21-29-19-30(23-35)24-36(43)22-29)42-17-13-34(14-18-42)44-37-25-31-20-32(27-37)28-38(44)26-31/h1-18,29-32,35-38H,19-28H2
InChIKeyBTNYPPRBEQEGBL-UHFFFAOYSA-N
MW610.91 g/mol
LogP10.56
Rot. Bonds6

About bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane

bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane (PubChem CID 138503340) has the molecular formula C42H46N2S and a molecular weight of 610.91 g/mol. Its IUPAC name is bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane.

Molecular Properties

Compound Namebis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane
PubChem CID138503340
Molecular FormulaC42H46N2S
Molecular Weight610.91 g/mol
Exact Mass610.34
IUPAC Namebis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane
SMILESc1ccc(S(c2ccccc2)(c2ccc(N3C4CC5CC(C4)CC3C5)cc2)c2ccc(N3C4CC5CC(C4)CC3C5)cc2)cc1
InChIInChI=1S/C42H46N2S/c1-3-7-39(8-4-1)45(40-9-5-2-6-10-40,41-15-11-33(12-16-41)43-35-21-29-19-30(23-35)24-36(43)22-29)42-17-13-34(14-18-42)44-37-25-31-20-32(27-37)28-38(44)26-31/h1-18,29-32,35-38H,19-28H2
InChIKeyBTNYPPRBEQEGBL-UHFFFAOYSA-N
XLogP10.56
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.91
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane?
The IUPAC name of bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane (CID 138503340) is bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane.
What is the SMILES notation for bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane?
The canonical SMILES for bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane is c1ccc(S(c2ccccc2)(c2ccc(N3C4CC5CC(C4)CC3C5)cc2)c2ccc(N3C4CC5CC(C4)CC3C5)cc2)cc1.
What is the InChIKey of bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane?
The InChIKey is BTNYPPRBEQEGBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N2S/c1-3-7-39(8-4-1)45(40-9-5-2-6-10-40,41-15-11-33(12-16-41)43-35-21-29-19-30(23-35)24-36(43)22-29)42-17-13-34(14-18-42)44-37-25-31-20-32(27-37)28-38(44)26-31/h1-18,29-32,35-38H,19-28H2.
What are the key properties of bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane?
bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane has a molecular weight of 610.91 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-(2-azatricyclo[3.3.1.13,7]decan-2-yl)phenyl]-diphenyl-λ4-sulfane is sourced from PubChem (CID 138503340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).