2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene

C40H26S2 — CID 88935173

IUPAC2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene
SMILESCSc1c2cc3cc4cc5ccccc5cc4cc3cc2c(SC)c2cc3cc4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C40H26S2/c1-41-39-35-19-31-15-27-11-23-7-3-5-9-25(23)13-29(27)17-33(31)21-37(35)40(42-2)38-22-34-18-30-14-26-10-6-4-8-24(26)12-28(30)16-32(34)20-36(38)39/h3-22H,1-2H3
InChIKeyPAALXMBJCOGNRF-UHFFFAOYSA-N
MW570.78 g/mol
LogP12.36
Rot. Bonds2

About 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene

2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene (PubChem CID 88935173) has the molecular formula C40H26S2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene.

Molecular Properties

Compound Name2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene
PubChem CID88935173
Molecular FormulaC40H26S2
Molecular Weight570.78 g/mol
Exact Mass570.15
IUPAC Name2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene
SMILESCSc1c2cc3cc4cc5ccccc5cc4cc3cc2c(SC)c2cc3cc4cc5ccccc5cc4cc3cc12
InChIInChI=1S/C40H26S2/c1-41-39-35-19-31-15-27-11-23-7-3-5-9-25(23)13-29(27)17-33(31)21-37(35)40(42-2)38-22-34-18-30-14-26-10-6-4-8-24(26)12-28(30)16-32(34)20-36(38)39/h3-22H,1-2H3
InChIKeyPAALXMBJCOGNRF-UHFFFAOYSA-N
XLogP12.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.78
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene?
The IUPAC name of 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene (CID 88935173) is 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene.
What is the SMILES notation for 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene?
The canonical SMILES for 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene is CSc1c2cc3cc4cc5ccccc5cc4cc3cc2c(SC)c2cc3cc4cc5ccccc5cc4cc3cc12.
What is the InChIKey of 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene?
The InChIKey is PAALXMBJCOGNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26S2/c1-41-39-35-19-31-15-27-11-23-7-3-5-9-25(23)13-29(27)17-33(31)21-37(35)40(42-2)38-22-34-18-30-14-26-10-6-4-8-24(26)12-28(30)16-32(34)20-36(38)39/h3-22H,1-2H3.
What are the key properties of 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene?
2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene has a molecular weight of 570.78 g/mol, XLogP of 12.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,21-bis(methylsulfanyl)nonacyclo[20.16.0.03,20.05,18.07,16.09,14.024,37.026,35.028,33]octatriaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37-nonadecaene is sourced from PubChem (CID 88935173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).