17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene

C100H85B2N3O — CID 177099355

About 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene

17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene (PubChem CID 177099355) has the molecular formula C100H85B2N3O and a molecular weight of 1375.48 g/mol. Its IUPAC name is 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene.

Molecular Properties

• Compound Name: 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene
• PubChem CID: 177099355
• Molecular Formula: C100H85B2N3O
• Molecular Weight: 1375.48 g/mol
• Exact Mass: 1374.74
• IUPAC Name: 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3cc4c5c(c3N(c3c(-c6ccccc6)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)Oc1ccc(C(C)(C)C)cc1B5c1c([2H])c(-c2ccccc2)c([2H])c2c3c([2H])c(-c5ccccc5)c([2H])c([2H])c3n-4c12
• InChI: InChI=1S/C100H85B2N3O/c1-97(2,3)70-48-50-89-81(58-70)102-82-53-69(63-35-21-14-22-36-63)52-79-78-51-68(62-33-19-13-20-34-62)47-49-84(78)103(94(79)82)88-61-83-95(96(106-89)91(88)102)105(93-76(66-41-27-17-28-42-66)56-72(99(7,8)9)57-77(93)67-43-29-18-30-44-67)87-60-73(100(10,11)12)59-86-90(87)101(83)80-45-31-32-46-85(80)104(86)92-74(64-37-23-15-24-38-64)54-71(98(4,5)6)55-75(92)65-39-25-16-26-40-65/h13-61H,1-12H3/i31D,32D,45D,46D,47D,49D,51D,52D,53D
• InChIKey: KLKTWTYEXVZBCH-YENHGNMBSA-N
• XLogP: 22.99
• TPSA: 20.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.48
LogP ≤ 5	22.99
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 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene?

The IUPAC name of 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene (CID 177099355) is 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene.

What is the SMILES notation for 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene?

The canonical SMILES for 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])B1c3cc4c5c(c3N(c3c(-c6ccccc6)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(C(C)(C)C)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1)Oc1ccc(C(C)(C)C)cc1B5c1c([2H])c(-c2ccccc2)c([2H])c2c3c([2H])c(-c5ccccc5)c([2H])c([2H])c3n-4c12.

What is the InChIKey of 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene?

The InChIKey is KLKTWTYEXVZBCH-YENHGNMBSA-N. The full InChI is InChI=1S/C100H85B2N3O/c1-97(2,3)70-48-50-89-81(58-70)102-82-53-69(63-35-21-14-22-36-63)52-79-78-51-68(62-33-19-13-20-34-62)47-49-84(78)103(94(79)82)88-61-83-95(96(106-89)91(88)102)105(93-76(66-41-27-17-28-42-66)56-72(99(7,8)9)57-77(93)67-43-29-18-30-44-67)87-60-73(100(10,11)12)59-86-90(87)101(83)80-45-31-32-46-85(80)104(86)92-74(64-37-23-15-24-38-64)54-71(98(4,5)6)55-75(92)65-39-25-16-26-40-65/h13-61H,1-12H3/i31D,32D,45D,46D,47D,49D,51D,52D,53D.

What are the key properties of 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene?

17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene has a molecular weight of 1375.48 g/mol, XLogP of 22.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17,27-ditert-butyl-24,30-bis(4-tert-butyl-2,6-diphenylphenyl)-4,5,7,10,12,32,33,34,35-nonadeuterio-6,11-diphenyl-21-oxa-2,24,30-triaza-14,37-diboraundecacyclo[20.17.1.12,9.125,29.03,8.014,40.015,20.023,38.031,36.013,42.037,41]dotetraconta-1(40),3(8),4,6,9(42),10,12,15(20),16,18,22,25,27,29(41),31,33,35,38-octadecaene is sourced from PubChem (CID 177099355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).