3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene

C62H70N10O8S4 — CID 142673701

IUPAC3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CCN(Cc3ccccn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C62H70N10O8S4/c1-49-17-25-59(26-18-49)81(73,74)69-39-35-67(43-53-11-5-7-33-63-53)36-40-70(82(75,76)60-27-19-50(2)20-28-60)47-57-15-10-16-58(66-57)48-72(84(79,80)62-31-23-52(4)24-32-62)42-38-68(44-54-12-6-8-34-64-54)37-41-71(46-56-14-9-13-55(45-69)65-56)83(77,78)61-29-21-51(3)22-30-61/h5-34H,35-48H2,1-4H3
InChIKeyGNUGJXSBVLKVKP-UHFFFAOYSA-N
MW1211.57 g/mol
LogP7.98
Rot. Bonds12

About 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene

3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene (PubChem CID 142673701) has the molecular formula C62H70N10O8S4 and a molecular weight of 1211.57 g/mol. Its IUPAC name is 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene.

Molecular Properties

Compound Name3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene
PubChem CID142673701
Molecular FormulaC62H70N10O8S4
Molecular Weight1211.57 g/mol
Exact Mass1210.43
IUPAC Name3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene
SMILESCc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CCN(Cc3ccccn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C62H70N10O8S4/c1-49-17-25-59(26-18-49)81(73,74)69-39-35-67(43-53-11-5-7-33-63-53)36-40-70(82(75,76)60-27-19-50(2)20-28-60)47-57-15-10-16-58(66-57)48-72(84(79,80)62-31-23-52(4)24-32-62)42-38-68(44-54-12-6-8-34-64-54)37-41-71(46-56-14-9-13-55(45-69)65-56)83(77,78)61-29-21-51(3)22-30-61/h5-34H,35-48H2,1-4H3
InChIKeyGNUGJXSBVLKVKP-UHFFFAOYSA-N
XLogP7.98
TPSA207.56 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001211.57
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene with MolForge

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Related Compounds

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4-methyl-N-[[(2R,4S,5S)-5-[[methyl(2-pyridin-2-ylethyl)amino]methyl]-1-azabicyclo[2.2.2]octan-2-yl]methyl]benzenesulfonamide
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1-N-benzyl-4-N-[[4-[2-[[benzyl-[4-[benzyl(ethyl)sulfamoyl]phenyl]sulfonylamino]methyl]-4-pyridinyl]phenyl]methyl]-1-N-ethyl-4-N-[(2-fluorophenyl)methyl]benzene-1,4-disulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene?
The IUPAC name of 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene (CID 142673701) is 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene.
What is the SMILES notation for 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene?
The canonical SMILES for 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene is Cc1ccc(S(=O)(=O)N2CCN(Cc3ccccn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CCN(Cc3ccccn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1.
What is the InChIKey of 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene?
The InChIKey is GNUGJXSBVLKVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H70N10O8S4/c1-49-17-25-59(26-18-49)81(73,74)69-39-35-67(43-53-11-5-7-33-63-53)36-40-70(82(75,76)60-27-19-50(2)20-28-60)47-57-15-10-16-58(66-57)48-72(84(79,80)62-31-23-52(4)24-32-62)42-38-68(44-54-12-6-8-34-64-54)37-41-71(46-56-14-9-13-55(45-69)65-56)83(77,78)61-29-21-51(3)22-30-61/h5-34H,35-48H2,1-4H3.
What are the key properties of 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene?
3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene has a molecular weight of 1211.57 g/mol, XLogP of 7.98, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis(pyridin-2-ylmethyl)-3,6,9,17,20,23,29,30-octazatricyclo[23.3.1.111,15]triaconta-1(29),11(30),12,14,25,27-hexaene is sourced from PubChem (CID 142673701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).