8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene

C52H42N2O4S2 — CID 134837893

IUPAC8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5ccc6cccc(c6c5)c5c6c(c(C)cc5c5ccc7cccc(c7c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1
InChIInChI=1S/C52H42N2O4S2/c1-31-11-19-39(20-12-31)59(55,56)53-27-47-33(3)23-45-37-17-15-36-8-6-10-42(44(36)25-37)52-46(38-18-16-35-7-5-9-41(43(35)26-38)51(45)49(47)29-53)24-34(4)48-28-54(30-50(48)52)60(57,58)40-21-13-32(2)14-22-40/h5-26H,27-30H2,1-4H3/b45-37-,46-38-,51-41+,52-42+
InChIKeyQHRFEHIEXZXRHF-WCEFMNODSA-N
MW823.05 g/mol
LogP11.81
Rot. Bonds4

About 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene

8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene (PubChem CID 134837893) has the molecular formula C52H42N2O4S2 and a molecular weight of 823.05 g/mol. Its IUPAC name is 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene.

Molecular Properties

Compound Name8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene
PubChem CID134837893
Molecular FormulaC52H42N2O4S2
Molecular Weight823.05 g/mol
Exact Mass822.26
IUPAC Name8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene
SMILESCc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5ccc6cccc(c6c5)c5c6c(c(C)cc5c5ccc7cccc(c7c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1
InChIInChI=1S/C52H42N2O4S2/c1-31-11-19-39(20-12-31)59(55,56)53-27-47-33(3)23-45-37-17-15-36-8-6-10-42(44(36)25-37)52-46(38-18-16-35-7-5-9-41(43(35)26-38)51(45)49(47)29-53)24-34(4)48-28-54(30-50(48)52)60(57,58)40-21-13-32(2)14-22-40/h5-26H,27-30H2,1-4H3/b45-37-,46-38-,51-41+,52-42+
InChIKeyQHRFEHIEXZXRHF-WCEFMNODSA-N
XLogP11.81
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.05
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene with MolForge

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Related Compounds

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5-Methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole
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Frequently Asked Questions

What is the IUPAC name of 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene?
The IUPAC name of 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene (CID 134837893) is 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene.
What is the SMILES notation for 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene?
The canonical SMILES for 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene is Cc1ccc(S(=O)(=O)N2Cc3c(C)cc4c5ccc6cccc(c6c5)c5c6c(c(C)cc5c5ccc7cccc(c7c5)c4c3C2)CN(S(=O)(=O)c2ccc(C)cc2)C6)cc1.
What is the InChIKey of 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene?
The InChIKey is QHRFEHIEXZXRHF-WCEFMNODSA-N. The full InChI is InChI=1S/C52H42N2O4S2/c1-31-11-19-39(20-12-31)59(55,56)53-27-47-33(3)23-45-37-17-15-36-8-6-10-42(44(36)25-37)52-46(38-18-16-35-7-5-9-41(43(35)26-38)51(45)49(47)29-53)24-34(4)48-28-54(30-50(48)52)60(57,58)40-21-13-32(2)14-22-40/h5-26H,27-30H2,1-4H3/b45-37-,46-38-,51-41+,52-42+.
What are the key properties of 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene?
8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene has a molecular weight of 823.05 g/mol, XLogP of 11.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,25-dimethyl-5,22-bis-(4-methylphenyl)sulfonyl-5,22-diazanonacyclo[26.6.2.211,14.02,10.03,7.013,18.019,27.020,24.031,35]octatriaconta-1(34),2(10),3(7),8,11,13,15,17,19(27),20(24),25,28(36),29,31(35),32,37-hexadecaene is sourced from PubChem (CID 134837893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).