15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene

C103H75B2N3O — CID 171745467

About 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene

15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene (PubChem CID 171745467) has the molecular formula C103H75B2N3O and a molecular weight of 1397.41 g/mol. Its IUPAC name is 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene
• PubChem CID: 171745467
• Molecular Formula: C103H75B2N3O
• Molecular Weight: 1397.41 g/mol
• Exact Mass: 1396.64
• IUPAC Name: 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc5c(cc4B4c6ccccc6N(c6ccccc6)c6cc(C(C)(C)C)cc3c64)B3c4ccccc4N(c4c(-c6ccccc6)cc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)ccc43)O5)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C103H75B2N3O/c1-101(2,3)70-58-80(66-32-13-8-14-33-66)99(81(59-70)67-34-15-9-16-35-67)108-90-49-28-26-47-86(90)105-88-62-87-91(107(73-53-50-65(51-54-73)64-30-11-7-12-31-64)93-61-71(102(4,5)6)60-92-97(93)104(87)85-46-25-27-48-89(85)106(92)72-36-17-10-18-37-72)63-94(88)109-95-57-69-56-68(52-55-75(69)100(108)98(95)105)74-41-29-42-79-78-40-21-24-45-84(78)103(96(74)79)82-43-22-19-38-76(82)77-39-20-23-44-83(77)103/h7-63H,1-6H3/i7D,11D,12D,30D,31D
• InChIKey: BDEQJRVEJKAVMT-DUPMNSHLSA-N
• XLogP: 22.93
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1397.41
LogP ≤ 5	22.93
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 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

The IUPAC name of 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene (CID 171745467) is 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene.

What is the SMILES notation for 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

The canonical SMILES for 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene is [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc5c(cc4B4c6ccccc6N(c6ccccc6)c6cc(C(C)(C)C)cc3c64)B3c4ccccc4N(c4c(-c6ccccc6)cc(C(C)(C)C)cc4-c4ccccc4)c4c3c(cc3cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)ccc43)O5)cc2)c([2H])c1[2H].

What is the InChIKey of 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

The InChIKey is BDEQJRVEJKAVMT-DUPMNSHLSA-N. The full InChI is InChI=1S/C103H75B2N3O/c1-101(2,3)70-58-80(66-32-13-8-14-33-66)99(81(59-70)67-34-15-9-16-35-67)108-90-49-28-26-47-86(90)105-88-62-87-91(107(73-53-50-65(51-54-73)64-30-11-7-12-31-64)93-61-71(102(4,5)6)60-92-97(93)104(87)85-46-25-27-48-89(85)106(92)72-36-17-10-18-37-72)63-94(88)109-95-57-69-56-68(52-55-75(69)100(108)98(95)105)74-41-29-42-79-78-40-21-24-45-84(78)103(96(74)79)82-43-22-19-38-76(82)77-39-20-23-44-83(77)103/h7-63H,1-6H3/i7D,11D,12D,30D,31D.

What are the key properties of 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene?

15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene has a molecular weight of 1397.41 g/mol, XLogP of 22.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-32-(4-tert-butyl-2,6-diphenylphenyl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-27-(9,9'-spirobi[fluorene]-1'-yl)-22-oxa-12,18,32-triaza-1,5-diboradecacyclo[21.15.1.15,13.02,21.04,19.06,11.025,30.031,39.033,38.017,40]tetraconta-2(21),3,6,8,10,13(40),14,16,19,23(39),24,26,28,30,33,35,37-heptadecaene is sourced from PubChem (CID 171745467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).