9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene

C43H54I2N2O4S4 — CID 24786885

IUPAC9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CI)c3SCCSc3c(CI)cc(C(C)(C)C)cc3C2)cc1
InChIInChI=1S/C43H54I2N2O4S4/c1-30-10-14-38(15-11-30)54(48,49)46-18-9-19-47(55(50,51)39-16-12-31(2)13-17-39)29-35-25-37(43(6,7)8)23-33(27-45)41(35)53-21-20-52-40-32(26-44)22-36(42(3,4)5)24-34(40)28-46/h10-17,22-25H,9,18-21,26-29H2,1-8H3
InChIKeyJGSMNLHPCJHGMV-UHFFFAOYSA-N
MW1044.99 g/mol
LogP11.44
Rot. Bonds6

About 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene

9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene (PubChem CID 24786885) has the molecular formula C43H54I2N2O4S4 and a molecular weight of 1044.99 g/mol. Its IUPAC name is 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene.

Molecular Properties

Compound Name9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
PubChem CID24786885
Molecular FormulaC43H54I2N2O4S4
Molecular Weight1044.99 g/mol
Exact Mass1044.11
IUPAC Name9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CI)c3SCCSc3c(CI)cc(C(C)(C)C)cc3C2)cc1
InChIInChI=1S/C43H54I2N2O4S4/c1-30-10-14-38(15-11-30)54(48,49)46-18-9-19-47(55(50,51)39-16-12-31(2)13-17-39)29-35-25-37(43(6,7)8)23-33(27-45)41(35)53-21-20-52-40-32(26-44)22-36(42(3,4)5)24-34(40)28-46/h10-17,22-25H,9,18-21,26-29H2,1-8H3
InChIKeyJGSMNLHPCJHGMV-UHFFFAOYSA-N
XLogP11.44
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001044.99
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene with MolForge

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Related Compounds

[9,21-ditert-butyl-23-(hydroxymethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methanol
CID 24786762
2-[[9,21-ditert-butyl-23-[(1,3-dioxoisoindol-2-yl)methyl]-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-7-yl]methyl]isoindole-1,3-dione
CID 24786647
4-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzothiazepine
CID 102420468
10-methoxy-6-(4-methylphenyl)sulfonyl-3,4,5,7-tetrahydro-2H-1,6-benzothiazonine
CID 177401546
1-(4-methylphenyl)sulfonyl-azacycloundecane
CID 12715310
1-methyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 2354155
5,6-bis(bromomethyl)-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
CID 138981305
1-(2,4-dimethylphenyl)sulfonyl-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 18097099
4-tert-butyl-2-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]phenol
CID 3101522
4-(4-methylphenyl)sulfonylthiomorpholine
CID 4068383
1-[4-(4-methylphenyl)phenyl]sulfonylazepane
CID 852205
3-tert-butyl-1-(4-methylphenyl)sulfonylazepane
CID 171769023

Frequently Asked Questions

What is the IUPAC name of 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
The IUPAC name of 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene (CID 24786885) is 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene.
What is the SMILES notation for 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
The canonical SMILES for 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)Cc3cc(C(C)(C)C)cc(CI)c3SCCSc3c(CI)cc(C(C)(C)C)cc3C2)cc1.
What is the InChIKey of 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
The InChIKey is JGSMNLHPCJHGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H54I2N2O4S4/c1-30-10-14-38(15-11-30)54(48,49)46-18-9-19-47(55(50,51)39-16-12-31(2)13-17-39)29-35-25-37(43(6,7)8)23-33(27-45)41(35)53-21-20-52-40-32(26-44)22-36(42(3,4)5)24-34(40)28-46/h10-17,22-25H,9,18-21,26-29H2,1-8H3.
What are the key properties of 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene?
9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene has a molecular weight of 1044.99 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9,21-ditert-butyl-7,23-bis(iodomethyl)-13,17-bis-(4-methylphenyl)sulfonyl-2,5-dithia-13,17-diazatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaene is sourced from PubChem (CID 24786885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).