15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol

C36H62N6S2 — CID 102192696

IUPAC15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol
SMILESCC(C)(C)c1cc2c(S)c(c1)CNCCCNCCCNCc1cc(C(C)(C)C)cc(c1S)CNCCCNCCCNC2
InChIInChI=1S/C36H62N6S2/c1-35(2,3)31-19-27-23-39-15-7-11-37-13-9-17-41-25-29-21-32(36(4,5)6)22-30(34(29)44)26-42-18-10-14-38-12-8-16-40-24-28(20-31)33(27)43/h19-22,37-44H,7-18,23-26H2,1-6H3
InChIKeyMBMNSVKJTQUMAR-UHFFFAOYSA-N
MW643.07 g/mol
LogP5.67
Rot. Bonds

About 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol

15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol (PubChem CID 102192696) has the molecular formula C36H62N6S2 and a molecular weight of 643.07 g/mol. Its IUPAC name is 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol.

Molecular Properties

Compound Name15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol
PubChem CID102192696
Molecular FormulaC36H62N6S2
Molecular Weight643.07 g/mol
Exact Mass642.45
IUPAC Name15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol
SMILESCC(C)(C)c1cc2c(S)c(c1)CNCCCNCCCNCc1cc(C(C)(C)C)cc(c1S)CNCCCNCCCNC2
InChIInChI=1S/C36H62N6S2/c1-35(2,3)31-19-27-23-39-15-7-11-37-13-9-17-41-25-29-21-32(36(4,5)6)22-30(34(29)44)26-42-18-10-14-38-12-8-16-40-24-28(20-31)33(27)43/h19-22,37-44H,7-18,23-26H2,1-6H3
InChIKeyMBMNSVKJTQUMAR-UHFFFAOYSA-N
XLogP5.67
TPSA72.18 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.07
LogP ≤ 55.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol with MolForge

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Related Compounds

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CID 157161281
3,9,15,34-tetratert-butyl-19,29-dioxa-22,26-diazahexacyclo[15.13.7.17,11.132,36.05,30.013,18]nonatriaconta-1,3,5(30),7,9,11(39),13(18),14,16,32,34,36(38)-dodecaene-38,39-diol
CID 15896770
11,23-ditert-butyl-5,5,17,17-tetramethyl-3,7,15,19-tetrazatricyclo[19.3.1.19,13]hexacosa-1(24),9,11,13(26),21(25),22-hexaene-25,26-diol
CID 58271663
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Frequently Asked Questions

What is the IUPAC name of 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol?
The IUPAC name of 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol (CID 102192696) is 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol.
What is the SMILES notation for 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol?
The canonical SMILES for 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol is CC(C)(C)c1cc2c(S)c(c1)CNCCCNCCCNCc1cc(C(C)(C)C)cc(c1S)CNCCCNCCCNC2.
What is the InChIKey of 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol?
The InChIKey is MBMNSVKJTQUMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H62N6S2/c1-35(2,3)31-19-27-23-39-15-7-11-37-13-9-17-41-25-29-21-32(36(4,5)6)22-30(34(29)44)26-42-18-10-14-38-12-8-16-40-24-28(20-31)33(27)43/h19-22,37-44H,7-18,23-26H2,1-6H3.
What are the key properties of 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol?
15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol has a molecular weight of 643.07 g/mol, XLogP of 5.67, 0 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 15,31-ditert-butyl-3,7,11,19,23,27-hexazatricyclo[27.3.1.113,17]tetratriaconta-1(32),13,15,17(34),29(33),30-hexaene-33,34-dithiol is sourced from PubChem (CID 102192696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).