2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene

C17H18BPS3 — CID 58159738

IUPAC2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene
SMILESC[P+]1(C)CC=C(c2cccs2)[B-]1(c1cccs1)c1cccs1
InChIInChI=1S/C17H18BPS3/c1-19(2)10-9-14(15-6-3-11-20-15)18(19,16-7-4-12-21-16)17-8-5-13-22-17/h3-9,11-13H,10H2,1-2H3
InChIKeyTYMVPWOIVSHADP-UHFFFAOYSA-N
MW360.32 g/mol
LogP4.84
Rot. Bonds3

About 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene

2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene (PubChem CID 58159738) has the molecular formula C17H18BPS3 and a molecular weight of 360.32 g/mol. Its IUPAC name is 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene.

Molecular Properties

Compound Name2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene
PubChem CID58159738
Molecular FormulaC17H18BPS3
Molecular Weight360.32 g/mol
Exact Mass360.04
IUPAC Name2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene
SMILESC[P+]1(C)CC=C(c2cccs2)[B-]1(c1cccs1)c1cccs1
InChIInChI=1S/C17H18BPS3/c1-19(2)10-9-14(15-6-3-11-20-15)18(19,16-7-4-12-21-16)17-8-5-13-22-17/h3-9,11-13H,10H2,1-2H3
InChIKeyTYMVPWOIVSHADP-UHFFFAOYSA-N
XLogP4.84
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[1,1-dimethyl-4-(4-methylphenyl)-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl]thiophene
CID 58160102
2-methyl-4-thiophen-2-yl-1,2,3,6-tetrahydropyridine
CID 69191672
1,1,4-trimethyl-2,2,3-trithiophen-2-yl-1-azonia-2-boranuidacyclopent-3-ene
CID 58159955
5-methyl-2-thiophen-2-yl-4H-thiopyran
CID 142318678
2,5-dithiophen-2-ylthiophene;ethane
CID 169103820
1,3-dihydroxy-5-thiophen-2-yl-2,4-dihydroimidazol-1-ium
CID 23796287
2-methyl-N-[(2-thiophen-2-yl-1,3-thiazol-4-yl)methyl]cyclopropan-1-amine
CID 115614557
2-(3-methylcyclopenta-1,4-dien-1-yl)thiophene
CID 87139426
5-thiophen-2-ylthiophen-3-one
CID 14634494
thiophene;2-thiophen-2-ylthiophene
CID 158809122
2-thiophen-2-yl-5-(5-thiophen-2-ylfuran-2-yl)furan
CID 102347671
7-(4-methylphenyl)-8,9,9-trithiophen-2-yl-1-azonia-9-boranuidabicyclo[4.3.0]nona-1,3,5,7-tetraene
CID 58160060

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene?
The IUPAC name of 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene (CID 58159738) is 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene.
What is the SMILES notation for 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene?
The canonical SMILES for 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene is C[P+]1(C)CC=C(c2cccs2)[B-]1(c1cccs1)c1cccs1.
What is the InChIKey of 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene?
The InChIKey is TYMVPWOIVSHADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BPS3/c1-19(2)10-9-14(15-6-3-11-20-15)18(19,16-7-4-12-21-16)17-8-5-13-22-17/h3-9,11-13H,10H2,1-2H3.
What are the key properties of 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene?
2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene has a molecular weight of 360.32 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dimethyl-2,2-dithiophen-2-yl-1-phosphonia-2-boranuidacyclopent-3-en-3-yl)thiophene is sourced from PubChem (CID 58159738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).