ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)

C81H104N8S4+2 — CID 159805794

IUPACethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)
SMILESC=S(C)c1ccccc1.C=S(C)c1ccccc1.C=S(C)c1ccccc1.C=S(C)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15
InChIInChI=1S/C33H16N8.4C8H10S.8C2H6/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;4*1-9(2)8-6-4-3-5-7-8;8*1-2/h1-16H;4*3-7H,1H2,2H3;8*1-2H3/q+2;;;;;;;;;;;;
InChIKeyFOCSCYQHAXNDQR-UHFFFAOYSA-N
MW1318.05 g/mol
LogP21.42
Rot. Bonds4

About ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)

ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane) (PubChem CID 159805794) has the molecular formula C81H104N8S4+2 and a molecular weight of 1318.05 g/mol. Its IUPAC name is ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane).

Molecular Properties

Compound Nameethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)
PubChem CID159805794
Molecular FormulaC81H104N8S4+2
Molecular Weight1318.05 g/mol
Exact Mass1316.73
IUPAC Nameethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)
SMILESC=S(C)c1ccccc1.C=S(C)c1ccccc1.C=S(C)c1ccccc1.C=S(C)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15
InChIInChI=1S/C33H16N8.4C8H10S.8C2H6/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;4*1-9(2)8-6-4-3-5-7-8;8*1-2/h1-16H;4*3-7H,1H2,2H3;8*1-2H3/q+2;;;;;;;;;;;;
InChIKeyFOCSCYQHAXNDQR-UHFFFAOYSA-N
XLogP21.42
TPSA65.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001318.05
LogP ≤ 521.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane) with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)?
The IUPAC name of ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane) (CID 159805794) is ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane).
What is the SMILES notation for ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)?
The canonical SMILES for ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane) is C=S(C)c1ccccc1.C=S(C)c1ccccc1.C=S(C)c1ccccc1.C=S(C)c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc2c(c1)C1=Nc3c4ccccc4c4n3C35n6c(c7ccccc7c6=NC6=[N+]3C(=N4)c3ccccc36)=NC2=[N+]15.
What is the InChIKey of ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)?
The InChIKey is FOCSCYQHAXNDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16N8.4C8H10S.8C2H6/c1-2-10-18-17(9-1)25-34-27-19-11-3-4-12-20(19)29-36-31-23-15-7-8-16-24(23)32-37-30-22-14-6-5-13-21(22)28-35-26(18)38(25)33(39(27)29,40(28)30)41(31)32;4*1-9(2)8-6-4-3-5-7-8;8*1-2/h1-16H;4*3-7H,1H2,2H3;8*1-2H3/q+2;;;;;;;;;;;;.
What are the key properties of ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane)?
ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane) has a molecular weight of 1318.05 g/mol, XLogP of 21.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;11,20,29,38,40,41-hexaza-2,39-diazoniadodecacyclo[19.17.1.11,12.13,37.02,10.04,9.013,18.022,27.028,39.030,38.031,36.019,41]hentetraconta-2(10),3(40),4,6,8,11,13,15,17,19,21(39),22,24,26,28,30,32,34,36-nonadecaene;tetrakis(methyl-methylidene-phenyl-λ4-sulfane) is sourced from PubChem (CID 159805794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).