1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane

C22H25O3PS — CID 161022172

IUPAC1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane
SMILESCC(C)Cc1cccc(-c2ccccc2)c1-c1ccccc1.OP(O)(O)=S
InChIInChI=1S/C22H22.H3O3PS/c1-17(2)16-20-14-9-15-21(18-10-5-3-6-11-18)22(20)19-12-7-4-8-13-19;1-4(2,3)5/h3-15,17H,16H2,1-2H3;(H3,1,2,3,5)
InChIKeyTYNATWZZTOAEMP-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.41
Rot. Bonds4

About 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane

1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane (PubChem CID 161022172) has the molecular formula C22H25O3PS and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane.

Molecular Properties

Compound Name1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane
PubChem CID161022172
Molecular FormulaC22H25O3PS
Molecular Weight400.48 g/mol
Exact Mass400.13
IUPAC Name1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane
SMILESCC(C)Cc1cccc(-c2ccccc2)c1-c1ccccc1.OP(O)(O)=S
InChIInChI=1S/C22H22.H3O3PS/c1-17(2)16-20-14-9-15-21(18-10-5-3-6-11-18)22(20)19-12-7-4-8-13-19;1-4(2,3)5/h3-15,17H,16H2,1-2H3;(H3,1,2,3,5)
InChIKeyTYNATWZZTOAEMP-UHFFFAOYSA-N
XLogP5.41
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

carbonic acid;1-(2-methylpropyl)-2-phenylbenzene
CID 157367920
1-(2,2-diphenylethyl)-2,3-diphenylbenzene
CID 173154166
1-methyl-2-(2-methylphenyl)-3-(2-methylpropyl)benzene
CID 139907976
1-(2-methylpropyl)-4,5-diphenylnaphthalene
CID 175424835
4-(2-methylpropyl)-2,3-diphenylbenzenethiol
CID 67506958
2-(2,3-diphenylphenyl)acetonitrile
CID 151704246
ethane;methane;(2-methyl-1-phenylpropyl)benzene;1-(2-methylpropyl)-2-phenylbenzene
CID 159880007
1,2-diphenyl-3-propan-2-ylbenzene
CID 20568657
1-hexyl-2,3-diphenylbenzene
CID 54065322
1,2-bis(2-methylpropyl)benzene;hydrate
CID 172819121
1-methyl-2,3-diphenylbenzene;sulfane
CID 174862423
1,2-diphenyl-3-prop-1-en-2-ylbenzene
CID 142394581

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane?
The IUPAC name of 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane (CID 161022172) is 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane.
What is the SMILES notation for 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane?
The canonical SMILES for 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane is CC(C)Cc1cccc(-c2ccccc2)c1-c1ccccc1.OP(O)(O)=S.
What is the InChIKey of 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane?
The InChIKey is TYNATWZZTOAEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22.H3O3PS/c1-17(2)16-20-14-9-15-21(18-10-5-3-6-11-18)22(20)19-12-7-4-8-13-19;1-4(2,3)5/h3-15,17H,16H2,1-2H3;(H3,1,2,3,5).
What are the key properties of 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane?
1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane has a molecular weight of 400.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-2,3-diphenylbenzene;trihydroxy(sulfanylidene)-λ5-phosphane is sourced from PubChem (CID 161022172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).