nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol

C38H22S2 — CID 122227670

IUPACnonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol
SMILESSc1ccc2cc3c(ccc4c5cc6c(ccc7c8cc9ccc(S)cc9cc8ccc67)cc5ccc34)cc2c1
InChIInChI=1S/C38H22S2/c39-29-7-1-21-18-35-25(14-27(21)16-29)5-11-33-31(35)9-3-23-13-24-4-10-32-34(38(24)20-37(23)33)12-6-26-15-28-17-30(40)8-2-22(28)19-36(26)32/h1-20,39-40H
InChIKeyKWHQEGDEIWNHOR-UHFFFAOYSA-N
MW542.73 g/mol
LogP11.49
Rot. Bonds

About nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol

nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol (PubChem CID 122227670) has the molecular formula C38H22S2 and a molecular weight of 542.73 g/mol. Its IUPAC name is nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol.

Molecular Properties

Compound Namenonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol
PubChem CID122227670
Molecular FormulaC38H22S2
Molecular Weight542.73 g/mol
Exact Mass542.12
IUPAC Namenonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol
SMILESSc1ccc2cc3c(ccc4c5cc6c(ccc7c8cc9ccc(S)cc9cc8ccc67)cc5ccc34)cc2c1
InChIInChI=1S/C38H22S2/c39-29-7-1-21-18-35-25(14-27(21)16-29)5-11-33-31(35)9-3-23-13-24-4-10-32-34(38(24)20-37(23)33)12-6-26-15-28-17-30(40)8-2-22(28)19-36(26)32/h1-20,39-40H
InChIKeyKWHQEGDEIWNHOR-UHFFFAOYSA-N
XLogP11.49
TPSA0.00 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 511.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol with MolForge

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Frequently Asked Questions

What is the IUPAC name of nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol?
The IUPAC name of nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol (CID 122227670) is nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol.
What is the SMILES notation for nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol?
The canonical SMILES for nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol is Sc1ccc2cc3c(ccc4c5cc6c(ccc7c8cc9ccc(S)cc9cc8ccc67)cc5ccc34)cc2c1.
What is the InChIKey of nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol?
The InChIKey is KWHQEGDEIWNHOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22S2/c39-29-7-1-21-18-35-25(14-27(21)16-29)5-11-33-31(35)9-3-23-13-24-4-10-32-34(38(24)20-37(23)33)12-6-26-15-28-17-30(40)8-2-22(28)19-36(26)32/h1-20,39-40H.
What are the key properties of nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol?
nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol has a molecular weight of 542.73 g/mol, XLogP of 11.49, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nonacyclo[20.16.0.03,20.04,17.07,16.09,14.025,38.026,35.028,33]octatriaconta-1(22),2,4(17),5,7,9(14),10,12,15,18,20,23,25(38),26,28(33),29,31,34,36-nonadecaene-11,31-dithiol is sourced from PubChem (CID 122227670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).