20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene

C50H29BN2OSSi — CID 174128858

About 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene

20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene (PubChem CID 174128858) has the molecular formula C50H29BN2OSSi and a molecular weight of 744.76 g/mol. Its IUPAC name is 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene.

Molecular Properties

• Compound Name: 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene
• PubChem CID: 174128858
• Molecular Formula: C50H29BN2OSSi
• Molecular Weight: 744.76 g/mol
• Exact Mass: 744.19
• IUPAC Name: 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene
• SMILES: c1ccc([Si]2(c3ccccc3)c3ccccc3N3c4cc5c(oc6ccccc65)c5c4B(c4cccc2c43)n2c3c-5cccc3c3sc4ccccc4c32)cc1
• InChI: InChI=1S/C50H29BN2OSSi/c1-3-15-30(16-4-1)56(31-17-5-2-6-18-31)42-27-12-9-24-38(42)52-39-29-36-32-19-7-10-25-40(32)54-49(36)44-34-21-13-22-35-46(34)53(47-33-20-8-11-26-41(33)55-50(35)47)51(45(39)44)37-23-14-28-43(56)48(37)52/h1-29H
• InChIKey: OZKSEIIFXAHFEL-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.76
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene?

The IUPAC name of 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene (CID 174128858) is 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene.

What is the SMILES notation for 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene?

The canonical SMILES for 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene is c1ccc([Si]2(c3ccccc3)c3ccccc3N3c4cc5c(oc6ccccc65)c5c4B(c4cccc2c43)n2c3c-5cccc3c3sc4ccccc4c32)cc1.

What is the InChIKey of 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene?

The InChIKey is OZKSEIIFXAHFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29BN2OSSi/c1-3-15-30(16-4-1)56(31-17-5-2-6-18-31)42-27-12-9-24-38(42)52-39-29-36-32-19-7-10-25-40(32)54-49(36)44-34-21-13-22-35-46(34)53(47-33-20-8-11-26-41(33)55-50(35)47)51(45(39)44)37-23-14-28-43(56)48(37)52/h1-29H.

What are the key properties of 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene?

20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene has a molecular weight of 744.76 g/mol, XLogP of 9.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 20,20-diphenyl-3-oxa-35-thia-13,27-diaza-20-sila-26-boradodecacyclo[24.15.1.113,21.127,37.02,10.04,9.012,42.014,19.028,36.029,34.025,44.041,43]tetratetraconta-1,4,6,8,10,12(42),14,16,18,21,23,25(44),28(36),29,31,33,37(43),38,40-nonadecaene is sourced from PubChem (CID 174128858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).