(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile

C36H28N4O3S — CID 124528252

IUPAC(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile
SMILESC[C@@H]1C[C@@H]2[C@H](c3ccccc3)NC(=S)N[C@]23Oc2c(ccc4c2Oc2cc(C#N)c(C#N)cc2O4)[C@@H](c2ccccc2)[C@@H]3C1
InChIInChI=1S/C36H28N4O3S/c1-20-14-26-31(21-8-4-2-5-9-21)25-12-13-28-34(42-30-17-24(19-38)23(18-37)16-29(30)41-28)33(25)43-36(26)27(15-20)32(39-35(44)40-36)22-10-6-3-7-11-22/h2-13,16-17,20,26-27,31-32H,14-15H2,1H3,(H2,39,40,44)/t20-,26-,27+,31+,32-,36+/m0/s1
InChIKeyYLLRRLZCSIKPDW-ICZSVONOSA-N
MW596.71 g/mol
LogP7.43
Rot. Bonds2

About (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile

(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile (PubChem CID 124528252) has the molecular formula C36H28N4O3S and a molecular weight of 596.71 g/mol. Its IUPAC name is (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile.

Molecular Properties

Compound Name(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile
PubChem CID124528252
Molecular FormulaC36H28N4O3S
Molecular Weight596.71 g/mol
Exact Mass596.19
IUPAC Name(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile
SMILESC[C@@H]1C[C@@H]2[C@H](c3ccccc3)NC(=S)N[C@]23Oc2c(ccc4c2Oc2cc(C#N)c(C#N)cc2O4)[C@@H](c2ccccc2)[C@@H]3C1
InChIInChI=1S/C36H28N4O3S/c1-20-14-26-31(21-8-4-2-5-9-21)25-12-13-28-34(42-30-17-24(19-38)23(18-37)16-29(30)41-28)33(25)43-36(26)27(15-20)32(39-35(44)40-36)22-10-6-3-7-11-22/h2-13,16-17,20,26-27,31-32H,14-15H2,1H3,(H2,39,40,44)/t20-,26-,27+,31+,32-,36+/m0/s1
InChIKeyYLLRRLZCSIKPDW-ICZSVONOSA-N
XLogP7.43
TPSA99.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile with MolForge

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Related Compounds

(1S,9S,10S,14R,15R)-6-chloro-5-hydroxy-9,15-diphenyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3,5,7-triene-17-thione
CID 98398283
4,5-dihydroxy-9,15-bis(4-methoxyphenyl)-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6-triene-17-thione
CID 3587247
dibenzo-p-dioxin-1-carbonitrile
CID 11275811
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
CID 100822502
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile
CID 138573810
(1R,9S,10R,12R,14S,15S)-9,15-bis(4-methoxyphenyl)-12-methyl-17-prop-2-enylsulfanyl-2-oxa-16,18-diazatetracyclo[8.8.0.01,14.03,8]octadeca-3(8),4,6,16-tetraene-4,5-diol
CID 124771222
(1S,9S,13S)-13-(hydroxymethyl)-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 23846841
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138573730
2-[3-(8,8-dimethylindeno[1,2-a]oxanthren-3-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 138575071
ethyl (4S,5R,6S)-6-(3-cyanophenyl)-4-hydroxy-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinane-5-carboxylate
CID 53322139
[(4S,5R,6R)-4-hydroxy-6-phenyl-2-sulfanylidene-4-(trifluoromethyl)-1,3-diazinan-5-yl]-phenylmethanone
CID 7579821
(5S,6S,7R)-6,8-dimethyl-7-phenyl-1,3,8-triazaspiro[4.5]decane-2,4-dithione
CID 7493843

Frequently Asked Questions

What is the IUPAC name of (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile?
The IUPAC name of (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile (CID 124528252) is (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile.
What is the SMILES notation for (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile?
The canonical SMILES for (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile is C[C@@H]1C[C@@H]2[C@H](c3ccccc3)NC(=S)N[C@]23Oc2c(ccc4c2Oc2cc(C#N)c(C#N)cc2O4)[C@@H](c2ccccc2)[C@@H]3C1.
What is the InChIKey of (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile?
The InChIKey is YLLRRLZCSIKPDW-ICZSVONOSA-N. The full InChI is InChI=1S/C36H28N4O3S/c1-20-14-26-31(21-8-4-2-5-9-21)25-12-13-28-34(42-30-17-24(19-38)23(18-37)16-29(30)41-28)33(25)43-36(26)27(15-20)32(39-35(44)40-36)22-10-6-3-7-11-22/h2-13,16-17,20,26-27,31-32H,14-15H2,1H3,(H2,39,40,44)/t20-,26-,27+,31+,32-,36+/m0/s1.
What are the key properties of (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile?
(15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile has a molecular weight of 596.71 g/mol, XLogP of 7.43, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (15R,16S,18S,20R,21R,25R)-18-methyl-15,21-diphenyl-23-sulfanylidene-3,10,26-trioxa-22,24-diazahexacyclo[12.12.0.02,11.04,9.016,25.020,25]hexacosa-1(14),2(11),4(9),5,7,12-hexaene-6,7-dicarbonitrile is sourced from PubChem (CID 124528252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).