12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene

C127H90B2N4O — CID 171745230

About 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene

12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene (PubChem CID 171745230) has the molecular formula C127H90B2N4O and a molecular weight of 1722.85 g/mol. Its IUPAC name is 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene.

Molecular Properties

• Compound Name: 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene
• PubChem CID: 171745230
• Molecular Formula: C127H90B2N4O
• Molecular Weight: 1722.85 g/mol
• Exact Mass: 1721.81
• IUPAC Name: 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc5c(cc4B4c6ccccc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)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/C127H90B2N4O/c1-125(2,3)87-71-99(81-39-14-8-15-40-81)122(100(72-87)82-41-16-9-17-42-82)132-112-61-34-30-57-106(112)128-108-77-109-117(78-114(108)130(89-66-63-80(64-67-89)79-37-12-7-13-38-79)115-75-90(76-116(132)120(115)128)131-110-59-32-25-50-96(110)97-51-26-33-60-111(97)131)134-118-70-86-69-85(91-52-36-53-98-95-49-24-29-56-105(95)127(119(91)98)103-54-27-22-47-93(103)94-48-23-28-55-104(94)127)65-68-92(86)124-121(118)129(109)107-58-31-35-62-113(107)133(124)123-101(83-43-18-10-19-44-83)73-88(126(4,5)6)74-102(123)84-45-20-11-21-46-84/h7-78H,1-6H3/i7D,12D,13D,25D,26D,32D,33D,37D,38D,50D,51D,59D,60D
• InChIKey: OFCMNDCNVNSUJO-ISQQWYAKSA-N
• XLogP: 29.37
• TPSA: 23.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1722.85
LogP ≤ 5	29.37
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 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene?

The IUPAC name of 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene (CID 171745230) is 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene.

What is the SMILES notation for 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene?

The canonical SMILES for 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene is [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc5c(cc4B4c6ccccc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(-n7c8c([2H])c([2H])c([2H])c([2H])c8c8c([2H])c([2H])c([2H])c([2H])c87)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 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene?

The InChIKey is OFCMNDCNVNSUJO-ISQQWYAKSA-N. The full InChI is InChI=1S/C127H90B2N4O/c1-125(2,3)87-71-99(81-39-14-8-15-40-81)122(100(72-87)82-41-16-9-17-42-82)132-112-61-34-30-57-106(112)128-108-77-109-117(78-114(108)130(89-66-63-80(64-67-89)79-37-12-7-13-38-79)115-75-90(76-116(132)120(115)128)131-110-59-32-25-50-96(110)97-51-26-33-60-111(97)131)134-118-70-86-69-85(91-52-36-53-98-95-49-24-29-56-105(95)127(119(91)98)103-54-27-22-47-93(103)94-48-23-28-55-104(94)127)65-68-92(86)124-121(118)129(109)107-58-31-35-62-113(107)133(124)123-101(83-43-18-10-19-44-83)73-88(126(4,5)6)74-102(123)84-45-20-11-21-46-84/h7-78H,1-6H3/i7D,12D,13D,25D,26D,32D,33D,37D,38D,50D,51D,59D,60D.

What are the key properties of 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene?

12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene has a molecular weight of 1722.85 g/mol, XLogP of 29.37, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-18-[4-(2,3,4,5,6-pentadeuteriophenyl)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),3,6,8,10,13,15,17(40),19,23(39),24,26,28,30,33,35,37-heptadecaene is sourced from PubChem (CID 171745230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).