31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene

C60H36N2S — CID 122581029

About 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene

31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene (PubChem CID 122581029) has the molecular formula C60H36N2S and a molecular weight of 817.03 g/mol. Its IUPAC name is 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene.

Molecular Properties

• Compound Name: 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene
• PubChem CID: 122581029
• Molecular Formula: C60H36N2S
• Molecular Weight: 817.03 g/mol
• Exact Mass: 816.26
• IUPAC Name: 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene
• SMILES: c1ccc(-c2cc3cc(c2)n2c4ccccc4c4cc(ccc42)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2ccc4sc5ccc(cc5c4c2)c2cccc3c2)cc1
• InChI: InChI=1S/C60H36N2S/c1-3-10-37(11-4-1)45-29-46-31-48(30-45)62-55-17-8-7-16-49(55)50-32-40(18-23-56(50)62)41-19-24-57-51(33-41)52-34-42(20-25-58(52)61(57)47-14-5-2-6-15-47)44-22-27-60-54(36-44)53-35-43(21-26-59(53)63-60)38-12-9-13-39(46)28-38/h1-36H
• InChIKey: MAOXEOLCMUDSHF-UHFFFAOYSA-N
• XLogP: 17.11
• TPSA: 9.34 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.03
LogP ≤ 5	17.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene?

The IUPAC name of 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene (CID 122581029) is 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene.

What is the SMILES notation for 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene?

The canonical SMILES for 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene is c1ccc(-c2cc3cc(c2)n2c4ccccc4c4cc(ccc42)c2ccc4c(c2)c2cc(ccc2n4-c2ccccc2)c2ccc4sc5ccc(cc5c4c2)c2cccc3c2)cc1.

What is the InChIKey of 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene?

The InChIKey is MAOXEOLCMUDSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H36N2S/c1-3-10-37(11-4-1)45-29-46-31-48(30-45)62-55-17-8-7-16-49(55)50-32-40(18-23-56(50)62)41-19-24-57-51(33-41)52-34-42(20-25-58(52)61(57)47-14-5-2-6-15-47)44-22-27-60-54(36-44)53-35-43(21-26-59(53)63-60)38-12-9-13-39(46)28-38/h1-36H.

What are the key properties of 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene?

31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene has a molecular weight of 817.03 g/mol, XLogP of 17.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 31,49-diphenyl-44-thia-28,49-diazadodecacyclo[37.3.1.12,6.13,42.17,11.110,13.112,16.117,21.129,33.134,38.020,28.022,27]henpentaconta-1(42),2,4,6(51),7(50),8,10,12,14,16(48),17(47),18,20,22,24,26,29(46),30,32,34,36,38(45),39(43),40-tetracosaene is sourced from PubChem (CID 122581029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).