13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol

C26H34N6S2 — CID 136903434

IUPAC13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol
SMILESCc1cc2c(S)c(c1)/C=N\CCNCC/N=C/c1cc(C)cc(c1S)/C=N/CCNCC/N=C\2
InChIInChI=1S/C26H34N6S2/c1-19-11-21-15-29-7-3-27-5-9-31-17-23-13-20(2)14-24(26(23)34)18-32-10-6-28-4-8-30-16-22(12-19)25(21)33/h11-18,27-28,33-34H,3-10H2,1-2H3/b29-15-,30-16-,31-17+,32-18+
InChIKeyNQNWHBSKJFXDGY-KNLLVIIOSA-N
MW494.73 g/mol
LogP3.45
Rot. Bonds

About 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol

13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol (PubChem CID 136903434) has the molecular formula C26H34N6S2 and a molecular weight of 494.73 g/mol. Its IUPAC name is 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol.

Molecular Properties

Compound Name13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol
PubChem CID136903434
Molecular FormulaC26H34N6S2
Molecular Weight494.73 g/mol
Exact Mass494.23
IUPAC Name13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol
SMILESCc1cc2c(S)c(c1)/C=N\CCNCC/N=C/c1cc(C)cc(c1S)/C=N/CCNCC/N=C\2
InChIInChI=1S/C26H34N6S2/c1-19-11-21-15-29-7-3-27-5-9-31-17-23-13-20(2)14-24(26(23)34)18-32-10-6-28-4-8-30-16-22(12-19)25(21)33/h11-18,27-28,33-34H,3-10H2,1-2H3/b29-15-,30-16-,31-17+,32-18+
InChIKeyNQNWHBSKJFXDGY-KNLLVIIOSA-N
XLogP3.45
TPSA73.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.73
LogP ≤ 53.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol with MolForge

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Related Compounds

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CID 139198280
bis(acetonitrile);bis(cobalt(2+));10,24-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(25),2,6,8,10,12(27),13,20,22(26),23-decaene-26,27-diolate;diperchlorate
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4,15-dimethyl-1,8,11,18,21,27-hexazatetracyclo[16.6.6.12,6.113,17]dotriaconta-2,4,6(32),7,11,13(31),14,16-octaene-31,32-diol
CID 136671865
3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(29),2,9,11(30),12,14,16,23,25,27-decaene
CID 12068296
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CID 56993385
10,24-ditert-butyl-3,6-dimethyl-3,6,14,17,20-pentazatricyclo[20.3.1.18,12]heptacosa-1(26),8(27),9,11,13,20,22,24-octaene-26,27-diol
CID 136778143
copper;copper(1+);10,24-dimethyl-17-thia-3,6,14,20-tetrazatricyclo[20.3.1.18,12]heptacosa-1(26),2,6,8(27),9,11,13,20,22,24-decaene-26,27-diolate;perchlorate
CID 139134234
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Frequently Asked Questions

What is the IUPAC name of 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol?
The IUPAC name of 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol (CID 136903434) is 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol.
What is the SMILES notation for 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol?
The canonical SMILES for 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol is Cc1cc2c(S)c(c1)/C=N\CCNCC/N=C/c1cc(C)cc(c1S)/C=N/CCNCC/N=C\2.
What is the InChIKey of 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol?
The InChIKey is NQNWHBSKJFXDGY-KNLLVIIOSA-N. The full InChI is InChI=1S/C26H34N6S2/c1-19-11-21-15-29-7-3-27-5-9-31-17-23-13-20(2)14-24(26(23)34)18-32-10-6-28-4-8-30-16-22(12-19)25(21)33/h11-18,27-28,33-34H,3-10H2,1-2H3/b29-15-,30-16-,31-17+,32-18+.
What are the key properties of 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol?
13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol has a molecular weight of 494.73 g/mol, XLogP of 3.45, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13,27-dimethyl-3,6,9,17,20,23-hexazatricyclo[23.3.1.111,15]triaconta-1(28),2,9,11,13,15(30),16,23,25(29),26-decaene-29,30-dithiol is sourced from PubChem (CID 136903434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).