2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane

C27H19BrS3 — CID 166787447

IUPAC2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)C#Cc1cc2cc3sc4cc5c(cc4c3cc2cc1Br)sc1ccccc15
InChIInChI=1S/C27H19BrS3/c1-31(2,3)9-8-16-10-17-13-25-20(11-18(17)12-23(16)28)22-15-26-21(14-27(22)30-25)19-6-4-5-7-24(19)29-26/h4-7,10-15H,1-3H3
InChIKeyXHTTYUYNQBYSIG-UHFFFAOYSA-N
MW519.55 g/mol
LogP9.34
Rot. Bonds

About 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane

2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane (PubChem CID 166787447) has the molecular formula C27H19BrS3 and a molecular weight of 519.55 g/mol. Its IUPAC name is 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane.

Molecular Properties

Compound Name2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane
PubChem CID166787447
Molecular FormulaC27H19BrS3
Molecular Weight519.55 g/mol
Exact Mass517.98
IUPAC Name2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane
SMILESCS(C)(C)C#Cc1cc2cc3sc4cc5c(cc4c3cc2cc1Br)sc1ccccc15
InChIInChI=1S/C27H19BrS3/c1-31(2,3)9-8-16-10-17-13-25-20(11-18(17)12-23(16)28)22-15-26-21(14-27(22)30-25)19-6-4-5-7-24(19)29-26/h4-7,10-15H,1-3H3
InChIKeyXHTTYUYNQBYSIG-UHFFFAOYSA-N
XLogP9.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.55
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane?
The IUPAC name of 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane (CID 166787447) is 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane.
What is the SMILES notation for 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane?
The canonical SMILES for 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane is CS(C)(C)C#Cc1cc2cc3sc4cc5c(cc4c3cc2cc1Br)sc1ccccc15.
What is the InChIKey of 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane?
The InChIKey is XHTTYUYNQBYSIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19BrS3/c1-31(2,3)9-8-16-10-17-13-25-20(11-18(17)12-23(16)28)22-15-26-21(14-27(22)30-25)19-6-4-5-7-24(19)29-26/h4-7,10-15H,1-3H3.
What are the key properties of 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane?
2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane has a molecular weight of 519.55 g/mol, XLogP of 9.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-12,22-dithiahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2,4,6,8,10,14,16,18,20,23-undecaen-7-yl)ethynyl-trimethyl-λ4-sulfane is sourced from PubChem (CID 166787447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).