40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene

C60H48BN3OS — CID 174120010

About 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene

40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene (PubChem CID 174120010) has the molecular formula C60H48BN3OS and a molecular weight of 869.94 g/mol. Its IUPAC name is 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene
• PubChem CID: 174120010
• Molecular Formula: C60H48BN3OS
• Molecular Weight: 869.94 g/mol
• Exact Mass: 869.36
• IUPAC Name: 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1
• InChI: InChI=1S/C60H48BN3OS/c1-58(2,3)34-22-25-36(26-23-34)64-47-30-39-37-18-12-14-20-42(37)60(7,8)43(39)29-41(47)53-54-55-51(52-38-19-13-15-21-49(38)65-56(52)53)40-28-35(59(4,5)6)24-27-46(40)63(55)48-32-50-45(31-44(48)61(54)64)62-57(66-50)33-16-10-9-11-17-33/h9-32H,1-8H3
• InChIKey: YSNXRQBDMFLNPY-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 34.20 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.94
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene?

The IUPAC name of 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene (CID 174120010) is 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene.

What is the SMILES notation for 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene?

The canonical SMILES for 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)sc5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)cc1.

What is the InChIKey of 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene?

The InChIKey is YSNXRQBDMFLNPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3OS/c1-58(2,3)34-22-25-36(26-23-34)64-47-30-39-37-18-12-14-20-42(37)60(7,8)43(39)29-41(47)53-54-55-51(52-38-19-13-15-21-49(38)65-56(52)53)40-28-35(59(4,5)6)24-27-46(40)63(55)48-32-50-45(31-44(48)61(54)64)62-57(66-50)33-16-10-9-11-17-33/h9-32H,1-8H3.

What are the key properties of 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene?

40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene has a molecular weight of 869.94 g/mol, XLogP of 15.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31-phenyl-9-oxa-32-thia-25,30,36-triaza-26-boradodecacyclo[24.16.2.02,10.03,8.011,44.012,24.014,22.016,21.027,35.029,33.036,43.037,42]tetratetraconta-1(43),2(10),3,5,7,11(44),12,14(22),16,18,20,23,27,29(33),30,34,37(42),38,40-nonadecaene is sourced from PubChem (CID 174120010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).