(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide

C14H19BrNPSTl- — CID 58512279

IUPAC(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide
SMILESBrc1ccc2c(c1)c(C1CCCCC1)cn2[Tl].P.[SH-]
InChIInChI=1S/C14H15BrN.H3P.H2S.Tl/c15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10;;;/h6-10H,1-5H2;1H3;1H2;/q-1;;;+1/p-1
InChIKeyABSSAPPHXCNFLQ-UHFFFAOYSA-M
MW548.64 g/mol
LogP4.17
Rot. Bonds1

About (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide

(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide (PubChem CID 58512279) has the molecular formula C14H19BrNPSTl- and a molecular weight of 548.64 g/mol. Its IUPAC name is (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide.

Molecular Properties

Compound Name(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide
PubChem CID58512279
Molecular FormulaC14H19BrNPSTl-
Molecular Weight548.64 g/mol
Exact Mass547.99
IUPAC Name(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide
SMILESBrc1ccc2c(c1)c(C1CCCCC1)cn2[Tl].P.[SH-]
InChIInChI=1S/C14H15BrN.H3P.H2S.Tl/c15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10;;;/h6-10H,1-5H2;1H3;1H2;/q-1;;;+1/p-1
InChIKeyABSSAPPHXCNFLQ-UHFFFAOYSA-M
XLogP4.17
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.64
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide?
The IUPAC name of (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide (CID 58512279) is (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide.
What is the SMILES notation for (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide?
The canonical SMILES for (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide is Brc1ccc2c(c1)c(C1CCCCC1)cn2[Tl].P.[SH-].
What is the InChIKey of (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide?
The InChIKey is ABSSAPPHXCNFLQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H15BrN.H3P.H2S.Tl/c15-11-6-7-14-12(8-11)13(9-16-14)10-4-2-1-3-5-10;;;/h6-10H,1-5H2;1H3;1H2;/q-1;;;+1/p-1.
What are the key properties of (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide?
(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide has a molecular weight of 548.64 g/mol, XLogP of 4.17, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide is sourced from PubChem (CID 58512279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).