3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)

C37H20N2O13S3 — CID 91228042

IUPAC3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)
SMILESCc1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)cc(S(=O)(=O)O)c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C37H20N2O7S.2O3S/c1-18-15-20(17-21(16-18)47(44,45)46)39-36(42)28-13-9-24-22-7-11-26-32-27(35(41)38(34(26)40)19-5-3-2-4-6-19)12-8-23(30(22)32)25-10-14-29(37(39)43)33(28)31(24)25;2*1-4(2)3/h2-17H,1H3,(H,44,45,46);;
InChIKeyQANRJPVDCMGBQT-UHFFFAOYSA-N
MW796.77 g/mol
LogP4.89
Rot. Bonds3

About 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)

3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide) (PubChem CID 91228042) has the molecular formula C37H20N2O13S3 and a molecular weight of 796.77 g/mol. Its IUPAC name is 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide).

Molecular Properties

Compound Name3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)
PubChem CID91228042
Molecular FormulaC37H20N2O13S3
Molecular Weight796.77 g/mol
Exact Mass796.01
IUPAC Name3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)
SMILESCc1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)cc(S(=O)(=O)O)c1.O=S(=O)=O.O=S(=O)=O
InChIInChI=1S/C37H20N2O7S.2O3S/c1-18-15-20(17-21(16-18)47(44,45)46)39-36(42)28-13-9-24-22-7-11-26-32-27(35(41)38(34(26)40)19-5-3-2-4-6-19)12-8-23(30(22)32)25-10-14-29(37(39)43)33(28)31(24)25;2*1-4(2)3/h2-17H,1H3,(H,44,45,46);;
InChIKeyQANRJPVDCMGBQT-UHFFFAOYSA-N
XLogP4.89
TPSA231.55 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.77
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide) with MolForge

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Related Compounds

6,13-bis(3,5-dimethylphenyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaene-5,7,12,14-tetrone
CID 163609243
20,22-diacetyl-7-phenyl-7-azanonacyclo[14.12.2.22,5.117,21.03,12.04,9.013,29.026,30.025,31]tritriaconta-1(29),2,4,9,11,13,15,17,19,21,23,25(31),26(30),27,32-pentadecaene-6,8-dione
CID 89377060
3-(1,3-dioxoisoindol-2-yl)benzenesulfonic acid
CID 168515939
6,8,17,19-tetraoxo-7,18-bis(4-sulfophenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11,22-disulfonic acid
CID 102031955
7,18-bis(4-phenoxyphenyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102222084
7,18-diphenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8-dione
CID 130287415
7,22-bis(3,5-dimethoxyphenyl)-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 89252639
7-methyl-18-[4-(N-phenylanilino)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 153437175
6-methyl-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 59514413
7,18-bis[4-(dimethylamino)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 58203057
7-(4-hydroxyphenyl)-18-methyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 102111251
6-bromo-2-(3,5-dimethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 102053151

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)?
The IUPAC name of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide) (CID 91228042) is 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide).
What is the SMILES notation for 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)?
The canonical SMILES for 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide) is Cc1cc(N2C(=O)c3ccc4c5ccc6c7c(ccc(c8ccc(c3c48)C2=O)c75)C(=O)N(c2ccccc2)C6=O)cc(S(=O)(=O)O)c1.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)?
The InChIKey is QANRJPVDCMGBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N2O7S.2O3S/c1-18-15-20(17-21(16-18)47(44,45)46)39-36(42)28-13-9-24-22-7-11-26-32-27(35(41)38(34(26)40)19-5-3-2-4-6-19)12-8-23(30(22)32)25-10-14-29(37(39)43)33(28)31(24)25;2*1-4(2)3/h2-17H,1H3,(H,44,45,46);;.
What are the key properties of 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide)?
3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide) has a molecular weight of 796.77 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(6,8,17,19-tetraoxo-18-phenyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaen-7-yl)benzenesulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 91228042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).