dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane

C42H55P2S+ — CID 172848341

IUPACdicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane
SMILESc1ccc(-[s+]2c(P(C3CCCCC3)C3CCCCC3)cc3c4ccccc4ccc32)c(P(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C42H55P2S/c1-5-18-33(19-6-1)43(34-20-7-2-8-21-34)39-27-15-16-28-41(39)45-40-30-29-32-17-13-14-26-37(32)38(40)31-42(45)44(35-22-9-3-10-23-35)36-24-11-4-12-25-36/h13-17,26-31,33-36H,1-12,18-25H2/q+1
InChIKeyXSPKWTUGUBAWRC-UHFFFAOYSA-N
MW653.92 g/mol
LogP13.28
Rot. Bonds7

About dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane

dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane (PubChem CID 172848341) has the molecular formula C42H55P2S+ and a molecular weight of 653.92 g/mol. Its IUPAC name is dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane.

Molecular Properties

Compound Namedicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane
PubChem CID172848341
Molecular FormulaC42H55P2S+
Molecular Weight653.92 g/mol
Exact Mass653.35
IUPAC Namedicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane
SMILESc1ccc(-[s+]2c(P(C3CCCCC3)C3CCCCC3)cc3c4ccccc4ccc32)c(P(C2CCCCC2)C2CCCCC2)c1
InChIInChI=1S/C42H55P2S/c1-5-18-33(19-6-1)43(34-20-7-2-8-21-34)39-27-15-16-28-41(39)45-40-30-29-32-17-13-14-26-37(32)38(40)31-42(45)44(35-22-9-3-10-23-35)36-24-11-4-12-25-36/h13-17,26-31,33-36H,1-12,18-25H2/q+1
InChIKeyXSPKWTUGUBAWRC-UHFFFAOYSA-N
XLogP13.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.92
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane?
The IUPAC name of dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane (CID 172848341) is dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane.
What is the SMILES notation for dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane?
The canonical SMILES for dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane is c1ccc(-[s+]2c(P(C3CCCCC3)C3CCCCC3)cc3c4ccccc4ccc32)c(P(C2CCCCC2)C2CCCCC2)c1.
What is the InChIKey of dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane?
The InChIKey is XSPKWTUGUBAWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55P2S/c1-5-18-33(19-6-1)43(34-20-7-2-8-21-34)39-27-15-16-28-41(39)45-40-30-29-32-17-13-14-26-37(32)38(40)31-42(45)44(35-22-9-3-10-23-35)36-24-11-4-12-25-36/h13-17,26-31,33-36H,1-12,18-25H2/q+1.
What are the key properties of dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane?
dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane has a molecular weight of 653.92 g/mol, XLogP of 13.28, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl-[2-(2-dicyclohexylphosphanylbenzo[e][1]benzothiol-3-ium-3-yl)phenyl]phosphane is sourced from PubChem (CID 172848341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).