9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene

C40H16B2N2S4 — CID 176787234

About 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene

9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene (PubChem CID 176787234) has the molecular formula C40H16B2N2S4 and a molecular weight of 674.47 g/mol. Its IUPAC name is 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene.

Molecular Properties

• Compound Name: 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene
• PubChem CID: 176787234
• Molecular Formula: C40H16B2N2S4
• Molecular Weight: 674.47 g/mol
• Exact Mass: 674.04
• IUPAC Name: 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene
• SMILES: C#Cc1ccc2c(c1)B1c3cc(C#C)ccc3Sc3c1c(nc1c4c5c(nc31)Sc1ccc(C#C)cc1B5c1cc(C#C)ccc1S4)S2
• InChI: InChI=1S/C40H16B2N2S4/c1-5-21-9-13-29-25(17-21)41-27-19-23(7-3)11-15-31(27)47-39-33(41)37(45-29)35-36(43-39)38-34-40(44-35)48-32-16-12-24(8-4)20-28(32)42(34)26-18-22(6-2)10-14-30(26)46-38/h1-4,9-20H
• InChIKey: XFTIUOZNEWANLC-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 25.78 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.47
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene?

The IUPAC name of 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene (CID 176787234) is 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene.

What is the SMILES notation for 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene?

The canonical SMILES for 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene is C#Cc1ccc2c(c1)B1c3cc(C#C)ccc3Sc3c1c(nc1c4c5c(nc31)Sc1ccc(C#C)cc1B5c1cc(C#C)ccc1S4)S2.

What is the InChIKey of 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene?

The InChIKey is XFTIUOZNEWANLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H16B2N2S4/c1-5-21-9-13-29-25(17-21)41-27-19-23(7-3)11-15-31(27)47-39-33(41)37(45-29)35-36(43-39)38-34-40(44-35)48-32-16-12-24(8-4)20-28(32)42(34)26-18-22(6-2)10-14-30(26)46-38/h1-4,9-20H.

What are the key properties of 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene?

9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene has a molecular weight of 674.47 g/mol, XLogP of 4.45, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,28,34-tetraethynyl-5,19,24,38-tetrathia-3,22-diaza-12,31-diboradecacyclo[21.15.1.14,12.02,21.06,11.013,18.025,30.031,39.032,37.020,40]tetraconta-1(39),2(21),3,6(11),7,9,13(18),14,16,20(40),22,25(30),26,28,32(37),33,35-heptadecaene is sourced from PubChem (CID 176787234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).