12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene

C168H130B2N4 — CID 171745192

About 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene

12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene (PubChem CID 171745192) has the molecular formula C168H130B2N4 and a molecular weight of 2226.54 g/mol. Its IUPAC name is 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 171745192
• Molecular Formula: C168H130B2N4
• Molecular Weight: 2226.54 g/mol
• Exact Mass: 2225.05
• IUPAC Name: 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc2c43)N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c3cccc4c3C3(c6ccccc6-c6ccccc63)c3ccccc3-4)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C168H130B2N4/c1-163(2,3)119-97-131(107-57-23-13-24-58-107)159(132(98-119)108-59-25-14-26-60-108)171-147-91-53-51-89-143(147)169-145-105-146-150(106-149(145)173(161-135(111-65-31-17-32-66-111)101-121(165(7,8)9)102-136(161)112-67-33-18-34-68-112)153-95-115(93-151(171)157(153)169)123-81-55-83-129-127-79-45-47-85-139(127)167(155(123)129,117-73-39-21-40-74-117)118-75-41-22-42-76-118)174(162-137(113-69-35-19-36-70-113)103-122(166(10,11)12)104-138(162)114-71-37-20-38-72-114)154-96-116(124-82-56-84-130-128-80-46-50-88-142(128)168(156(124)130)140-86-48-43-77-125(140)126-78-44-49-87-141(126)168)94-152-158(154)170(146)144-90-52-54-92-148(144)172(152)160-133(109-61-27-15-28-62-109)99-120(164(4,5)6)100-134(160)110-63-29-16-30-64-110/h13-106H,1-12H3
• InChIKey: JIAJZGIHLUGVDL-UHFFFAOYSA-N
• XLogP: 40.42
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 174
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2226.54
LogP ≤ 5	40.42
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 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene (CID 171745192) is 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc2c43)N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c3cccc4c3C3(c6ccccc6-c6ccccc63)c3ccccc3-4)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is JIAJZGIHLUGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C168H130B2N4/c1-163(2,3)119-97-131(107-57-23-13-24-58-107)159(132(98-119)108-59-25-14-26-60-108)171-147-91-53-51-89-143(147)169-145-105-146-150(106-149(145)173(161-135(111-65-31-17-32-66-111)101-121(165(7,8)9)102-136(161)112-67-33-18-34-68-112)153-95-115(93-151(171)157(153)169)123-81-55-83-129-127-79-45-47-85-139(127)167(155(123)129,117-73-39-21-40-74-117)118-75-41-22-42-76-118)174(162-137(113-69-35-19-36-70-113)103-122(166(10,11)12)104-138(162)114-71-37-20-38-72-114)154-96-116(124-82-56-84-130-128-80-46-50-88-142(128)168(156(124)130)140-86-48-43-77-125(140)126-78-44-49-87-141(126)168)94-152-158(154)170(146)144-90-52-54-92-148(144)172(152)160-133(109-61-27-15-28-62-109)99-120(164(4,5)6)100-134(160)110-63-29-16-30-64-110/h13-106H,1-12H3.

What are the key properties of 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene?

12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 2226.54 g/mol, XLogP of 40.42, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,22,28-tetrakis(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-diphenylfluoren-1-yl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 171745192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).