7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene

C58H56N4O8S4 — CID 177484771

IUPAC7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(cc3)Cc3ccc(cc3)N(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(cc3)Cc3ccc2cc3)cc1
InChIInChI=1S/C58H56N4O8S4/c1-43-5-29-55(30-6-43)71(63,64)59-37-38-60(72(65,66)56-31-7-44(2)8-32-56)52-23-15-49(16-24-52)42-50-19-27-54(28-20-50)62(74(69,70)58-35-11-46(4)12-36-58)40-39-61(73(67,68)57-33-9-45(3)10-34-57)53-25-17-48(18-26-53)41-47-13-21-51(59)22-14-47/h5-36H,37-42H2,1-4H3
InChIKeyPEEFALRGOFBXSQ-UHFFFAOYSA-N
MW1065.37 g/mol
LogP10.60
Rot. Bonds8

About 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene

7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene (PubChem CID 177484771) has the molecular formula C58H56N4O8S4 and a molecular weight of 1065.37 g/mol. Its IUPAC name is 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene.

Molecular Properties

Compound Name7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene
PubChem CID177484771
Molecular FormulaC58H56N4O8S4
Molecular Weight1065.37 g/mol
Exact Mass1064.30
IUPAC Name7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene
SMILESCc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(cc3)Cc3ccc(cc3)N(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(cc3)Cc3ccc2cc3)cc1
InChIInChI=1S/C58H56N4O8S4/c1-43-5-29-55(30-6-43)71(63,64)59-37-38-60(72(65,66)56-31-7-44(2)8-32-56)52-23-15-49(16-24-52)42-50-19-27-54(28-20-50)62(74(69,70)58-35-11-46(4)12-36-58)40-39-61(73(67,68)57-33-9-45(3)10-34-57)53-25-17-48(18-26-53)41-47-13-21-51(59)22-14-47/h5-36H,37-42H2,1-4H3
InChIKeyPEEFALRGOFBXSQ-UHFFFAOYSA-N
XLogP10.60
TPSA149.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.37
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene with MolForge

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Related Compounds

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1-(4-methylphenyl)sulfonyl-azacycloundecane
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1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
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Frequently Asked Questions

What is the IUPAC name of 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene?
The IUPAC name of 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene (CID 177484771) is 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene.
What is the SMILES notation for 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene?
The canonical SMILES for 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene is Cc1ccc(S(=O)(=O)N2CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(cc3)Cc3ccc(cc3)N(S(=O)(=O)c3ccc(C)cc3)CCN(S(=O)(=O)c3ccc(C)cc3)c3ccc(cc3)Cc3ccc2cc3)cc1.
What is the InChIKey of 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene?
The InChIKey is PEEFALRGOFBXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H56N4O8S4/c1-43-5-29-55(30-6-43)71(63,64)59-37-38-60(72(65,66)56-31-7-44(2)8-32-56)52-23-15-49(16-24-52)42-50-19-27-54(28-20-50)62(74(69,70)58-35-11-46(4)12-36-58)40-39-61(73(67,68)57-33-9-45(3)10-34-57)53-25-17-48(18-26-53)41-47-13-21-51(59)22-14-47/h5-36H,37-42H2,1-4H3.
What are the key properties of 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene?
7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene has a molecular weight of 1065.37 g/mol, XLogP of 10.60, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,10,20,23-tetrakis-(4-methylphenyl)sulfonyl-7,10,20,23-tetrazapentacyclo[22.2.2.23,6.211,14.216,19]tetratriaconta-1(26),3(34),4,6(33),11(32),12,14(31),16,18,24,27,29-dodecaene is sourced from PubChem (CID 177484771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).