40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene

C67H53BN2OS — CID 174119957

About 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene

40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene (PubChem CID 174119957) has the molecular formula C67H53BN2OS and a molecular weight of 945.05 g/mol. Its IUPAC name is 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene
• PubChem CID: 174119957
• Molecular Formula: C67H53BN2OS
• Molecular Weight: 945.05 g/mol
• Exact Mass: 944.40
• IUPAC Name: 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C67H53BN2OS/c1-65(2,3)40-27-30-42(31-28-40)70-53-36-50-45(43-23-15-17-25-49(43)67(50,7)8)34-47(53)60-61-62-58(59-44-24-16-18-26-55(44)71-63(59)60)46-33-41(66(4,5)6)29-32-52(46)69(62)54-35-48-56(37-51(54)68(61)70)72-64(39-21-13-10-14-22-39)57(48)38-19-11-9-12-20-38/h9-37H,1-8H3
• InChIKey: DOYIBIUEDRTGJG-UHFFFAOYSA-N
• XLogP: 17.37
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	945.05
LogP ≤ 5	17.37
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 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene?

The IUPAC name of 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene (CID 174119957) is 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene.

What is the SMILES notation for 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene?

The canonical SMILES for 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5sc(-c6ccccc6)c(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene?

The InChIKey is DOYIBIUEDRTGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H53BN2OS/c1-65(2,3)40-27-30-42(31-28-40)70-53-36-50-45(43-23-15-17-25-49(43)67(50,7)8)34-47(53)60-61-62-58(59-44-24-16-18-26-55(44)71-63(59)60)46-33-41(66(4,5)6)29-32-52(46)69(62)54-35-48-56(37-51(54)68(61)70)72-64(39-21-13-10-14-22-39)57(48)38-19-11-9-12-20-38/h9-37H,1-8H3.

What are the key properties of 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene?

40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene has a molecular weight of 945.05 g/mol, XLogP of 17.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 40-tert-butyl-25-(4-tert-butylphenyl)-21,21-dimethyl-31,32-diphenyl-9-oxa-30-thia-25,36-diaza-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),31,34,37(42),38,40-nonadecaene is sourced from PubChem (CID 174119957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).