7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone

C36H20N2O4S3 — CID 121259410

IUPAC7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone
SMILESCc1cc2sc3cc(-c4cc5c6c(ccc7c8c(C)cc9c%10c(ccc(c4c67)c%108)C(=O)N(C)C9=O)C(=O)N(C)C5=O)sc3c2s1
InChIInChI=1S/C36H20N2O4S3/c1-13-9-20-27-17(33(39)37(3)35(20)41)8-6-16-26-19(22-12-24-32(45-22)31-23(44-24)10-14(2)43-31)11-21-28-18(34(40)38(4)36(21)42)7-5-15(30(26)28)25(13)29(16)27/h5-12H,1-4H3
InChIKeyHRISNIQFJMLVKN-UHFFFAOYSA-N
MW640.77 g/mol
LogP8.96
Rot. Bonds1

About 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone

7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone (PubChem CID 121259410) has the molecular formula C36H20N2O4S3 and a molecular weight of 640.77 g/mol. Its IUPAC name is 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone.

Molecular Properties

Compound Name7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone
PubChem CID121259410
Molecular FormulaC36H20N2O4S3
Molecular Weight640.77 g/mol
Exact Mass640.06
IUPAC Name7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone
SMILESCc1cc2sc3cc(-c4cc5c6c(ccc7c8c(C)cc9c%10c(ccc(c4c67)c%108)C(=O)N(C)C9=O)C(=O)N(C)C5=O)sc3c2s1
InChIInChI=1S/C36H20N2O4S3/c1-13-9-20-27-17(33(39)37(3)35(20)41)8-6-16-26-19(22-12-24-32(45-22)31-23(44-24)10-14(2)43-31)11-21-28-18(34(40)38(4)36(21)42)7-5-15(30(26)28)25(13)29(16)27/h5-12H,1-4H3
InChIKeyHRISNIQFJMLVKN-UHFFFAOYSA-N
XLogP8.96
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.77
LogP ≤ 58.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

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Frequently Asked Questions

What is the IUPAC name of 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone?
The IUPAC name of 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone (CID 121259410) is 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone.
What is the SMILES notation for 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone?
The canonical SMILES for 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone is Cc1cc2sc3cc(-c4cc5c6c(ccc7c8c(C)cc9c%10c(ccc(c4c67)c%108)C(=O)N(C)C9=O)C(=O)N(C)C5=O)sc3c2s1.
What is the InChIKey of 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone?
The InChIKey is HRISNIQFJMLVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2O4S3/c1-13-9-20-27-17(33(39)37(3)35(20)41)8-6-16-26-19(22-12-24-32(45-22)31-23(44-24)10-14(2)43-31)11-21-28-18(34(40)38(4)36(21)42)7-5-15(30(26)28)25(13)29(16)27/h5-12H,1-4H3.
What are the key properties of 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone?
7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone has a molecular weight of 640.77 g/mol, XLogP of 8.96, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7,11,18-trimethyl-22-(10-methyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)-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-6,8,17,19-tetrone is sourced from PubChem (CID 121259410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).