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

C72H80N12O12S6 — CID 142673695

IUPAC3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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(Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CCN(Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C72H80N12O12S6/c1-55-13-25-67(26-14-55)97(85,86)79-41-37-77(45-65-51-83(53-73-65)101(93,94)71-33-21-59(5)22-34-71)38-42-80(98(87,88)68-27-15-56(2)16-28-68)49-63-11-8-12-64(76-63)50-82(100(91,92)70-31-19-58(4)20-32-70)44-40-78(46-66-52-84(54-74-66)102(95,96)72-35-23-60(6)24-36-72)39-43-81(48-62-10-7-9-61(47-79)75-62)99(89,90)69-29-17-57(3)18-30-69/h7-36,51-54H,37-50H2,1-6H3
InChIKeyHXWPPZZUIREINE-UHFFFAOYSA-N
MW1497.91 g/mol
LogP8.68
Rot. Bonds16

About 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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 142673695) has the molecular formula C72H80N12O12S6 and a molecular weight of 1497.91 g/mol. Its IUPAC name is 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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 CID142673695
Molecular FormulaC72H80N12O12S6
Molecular Weight1497.91 g/mol
Exact Mass1496.43
IUPAC Name3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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(Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CCN(Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)C2)cc1
InChIInChI=1S/C72H80N12O12S6/c1-55-13-25-67(26-14-55)97(85,86)79-41-37-77(45-65-51-83(53-73-65)101(93,94)71-33-21-59(5)22-34-71)38-42-80(98(87,88)68-27-15-56(2)16-28-68)49-63-11-8-12-64(76-63)50-82(100(91,92)70-31-19-58(4)20-32-70)44-40-78(46-66-52-84(54-74-66)102(95,96)72-35-23-60(6)24-36-72)39-43-81(48-62-10-7-9-61(47-79)75-62)99(89,90)69-29-17-57(3)18-30-69/h7-36,51-54H,37-50H2,1-6H3
InChIKeyHXWPPZZUIREINE-UHFFFAOYSA-N
XLogP8.68
TPSA285.70 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001497.91
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Analyze 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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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Frequently Asked Questions

What is the IUPAC name of 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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 142673695) is 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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(Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)CCN(S(=O)(=O)c3ccc(C)cc3)Cc3cccc(n3)CN(S(=O)(=O)c3ccc(C)cc3)CCN(Cc3cn(S(=O)(=O)c4ccc(C)cc4)cn3)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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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 HXWPPZZUIREINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H80N12O12S6/c1-55-13-25-67(26-14-55)97(85,86)79-41-37-77(45-65-51-83(53-73-65)101(93,94)71-33-21-59(5)22-34-71)38-42-80(98(87,88)68-27-15-56(2)16-28-68)49-63-11-8-12-64(76-63)50-82(100(91,92)70-31-19-58(4)20-32-70)44-40-78(46-66-52-84(54-74-66)102(95,96)72-35-23-60(6)24-36-72)39-43-81(48-62-10-7-9-61(47-79)75-62)99(89,90)69-29-17-57(3)18-30-69/h7-36,51-54H,37-50H2,1-6H3.
What are the key properties of 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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 1497.91 g/mol, XLogP of 8.68, 16 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,17,23-tetrakis-(4-methylphenyl)sulfonyl-6,20-bis[[1-(4-methylphenyl)sulfonylimidazol-4-yl]methyl]-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 142673695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).