18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene

C70H61BN4O — CID 174120099

About 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene

18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene (PubChem CID 174120099) has the molecular formula C70H61BN4O and a molecular weight of 985.10 g/mol. Its IUPAC name is 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene.

Molecular Properties

• Compound Name: 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene
• PubChem CID: 174120099
• Molecular Formula: C70H61BN4O
• Molecular Weight: 985.10 g/mol
• Exact Mass: 984.49
• IUPAC Name: 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)n(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)cc1
• InChI: InChI=1S/C70H61BN4O/c1-67(2,3)41-26-30-45(31-27-41)75-56-37-48-46-32-28-43(69(7,8)9)35-51(46)70(10,11)52(48)36-50(56)62-63-64-60(61-47-24-18-19-25-59(47)76-65(61)62)49-34-42(68(4,5)6)29-33-55(49)74(64)57-39-58-54(38-53(57)71(63)75)72-66(40-20-14-12-15-21-40)73(58)44-22-16-13-17-23-44/h12-39H,1-11H3
• InChIKey: QVGXEMRPRSVUAA-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 39.13 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	985.10
LogP ≤ 5	17.13
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 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene?

The IUPAC name of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene (CID 174120099) is 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene.

What is the SMILES notation for 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene?

The canonical SMILES for 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)n(-c6ccccc6)c5cc4-n4c5ccc(C(C)(C)C)cc5c5c6c(oc7ccccc76)c(c3c54)-c3cc4c(cc32)-c2ccc(C(C)(C)C)cc2C4(C)C)cc1.

What is the InChIKey of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene?

The InChIKey is QVGXEMRPRSVUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H61BN4O/c1-67(2,3)41-26-30-45(31-27-41)75-56-37-48-46-32-28-43(69(7,8)9)35-51(46)70(10,11)52(48)36-50(56)62-63-64-60(61-47-24-18-19-25-59(47)76-65(61)62)49-34-42(68(4,5)6)29-33-55(49)74(64)57-39-58-54(38-53(57)71(63)75)72-66(40-20-14-12-15-21-40)73(58)44-22-16-13-17-23-44/h12-39H,1-11H3.

What are the key properties of 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene?

18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene has a molecular weight of 985.10 g/mol, XLogP of 17.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,40-ditert-butyl-25-(4-tert-butylphenyl)-15,15-dimethyl-31,32-diphenyl-9-oxa-25,30,32,36-tetraza-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(21),17,19,23,27,29(33),30,34,37(42),38,40-nonadecaene is sourced from PubChem (CID 174120099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).