6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone

C46H26N2O10S2 — CID 6312490

About 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone

6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone (PubChem CID 6312490) has the molecular formula C46H26N2O10S2 and a molecular weight of 830.85 g/mol. Its IUPAC name is 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone.

Molecular Properties

• Compound Name: 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone
• PubChem CID: 6312490
• Molecular Formula: C46H26N2O10S2
• Molecular Weight: 830.85 g/mol
• Exact Mass: 830.10
• IUPAC Name: 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone
• SMILES: O=c1c2cc3c(=O)n4c(=O)c3cc2c(=O)n1-c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc-4c1
• InChI: InChI=1S/C46H26N2O10S2/c49-43-39-25-41-42-26-40(39)44(50)47(43)29-3-1-5-33(23-29)57-31-11-19-37(20-12-31)59(53,54)35-15-7-27(8-16-35)28-9-17-36(18-10-28)60(55,56)38-21-13-32(14-22-38)58-34-6-2-4-30(24-34)48(45(41)51)46(42)52/h1-26H
• InChIKey: KHIJBBHQJAFOMG-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 164.88 Ų
• H-Bond Acceptors: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	830.85
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone?

The IUPAC name of 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone (CID 6312490) is 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone.

What is the SMILES notation for 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone?

The canonical SMILES for 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone is O=c1c2cc3c(=O)n4c(=O)c3cc2c(=O)n1-c1cccc(c1)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)-c1ccc(cc1)S(=O)(=O)c1ccc(cc1)Oc1cccc-4c1.

What is the InChIKey of 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone?

The InChIKey is KHIJBBHQJAFOMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N2O10S2/c49-43-39-25-41-42-26-40(39)44(50)47(43)29-3-1-5-33(23-29)57-31-11-19-37(20-12-31)59(53,54)35-15-7-27(8-16-35)28-9-17-36(18-10-28)60(55,56)38-21-13-32(14-22-38)58-34-6-2-4-30(24-34)48(45(41)51)46(42)52/h1-26H.

What are the key properties of 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone?

6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone has a molecular weight of 830.85 g/mol, XLogP of 7.12, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,36,36-tetraoxo-11,31-dioxa-6λ6,36λ6-dithia-17,25-diazadecacyclo[35.2.2.22,5.27,10.232,35.112,16.117,20.119,23.122,25.126,30]dopentaconta-1(40),2(52),3,5(51),7,9,12,14,16(48),19(46),20,22,26(44),27,29,32(43),33,35(42),37(41),38,49-henicosaene-18,24,45,47-tetrone is sourced from PubChem (CID 6312490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).