40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene

C58H45BN4OS — CID 174119944

About 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene

40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene (PubChem CID 174119944) has the molecular formula C58H45BN4OS and a molecular weight of 856.90 g/mol. Its IUPAC name is 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene
• PubChem CID: 174119944
• Molecular Formula: C58H45BN4OS
• Molecular Weight: 856.90 g/mol
• Exact Mass: 856.34
• IUPAC Name: 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene
• SMILES: Cn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2ccc(C(C)(C)C)cc2c2c4c(oc5ccccc54)c4c(c21)B3N(c1ccc(C(C)(C)C)cc1)c1cc2sc3ccccc3c2cc1-4
• InChI: InChI=1S/C58H45BN4OS/c1-57(2,3)33-21-24-35(25-22-33)63-44-31-49-38(36-17-12-14-20-48(36)65-49)28-40(44)52-53-54-50(51-37-18-11-13-19-47(37)64-55(51)52)39-27-34(58(4,5)6)23-26-43(39)62(54)45-30-46-42(29-41(45)59(53)63)60-56(61(46)7)32-15-9-8-10-16-32/h8-31H,1-7H3
• InChIKey: ZBZVEBJQLFXRHR-UHFFFAOYSA-N
• XLogP: 14.44
• TPSA: 39.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.90
LogP ≤ 5	14.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The IUPAC name of 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene (CID 174119944) is 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene.

What is the SMILES notation for 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The canonical SMILES for 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene is Cn1c(-c2ccccc2)nc2cc3c(cc21)-n1c2ccc(C(C)(C)C)cc2c2c4c(oc5ccccc54)c4c(c21)B3N(c1ccc(C(C)(C)C)cc1)c1cc2sc3ccccc3c2cc1-4.

What is the InChIKey of 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

The InChIKey is ZBZVEBJQLFXRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN4OS/c1-57(2,3)33-21-24-35(25-22-33)63-44-31-49-38(36-17-12-14-20-48(36)65-49)28-40(44)52-53-54-50(51-37-18-11-13-19-47(37)64-55(51)52)39-27-34(58(4,5)6)23-26-43(39)62(54)45-30-46-42(29-41(45)59(53)63)60-56(61(46)7)32-15-9-8-10-16-32/h8-31H,1-7H3.

What are the key properties of 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene?

40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene has a molecular weight of 856.90 g/mol, XLogP of 14.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-25-(4-tert-butylphenyl)-32-methyl-31-phenyl-9-oxa-21-thia-25,30,32,36-tetraza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.015,20.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12(24),13,15,17,19,22,27,29(33),30,34,37(42),38,40-nonadecaene is sourced from PubChem (CID 174119944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).