12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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

C145H118B2N4O — CID 171745295

About 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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

12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 171745295) has the molecular formula C145H118B2N4O and a molecular weight of 1954.19 g/mol. Its IUPAC name is 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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: 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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: 171745295
• Molecular Formula: C145H118B2N4O
• Molecular Weight: 1954.19 g/mol
• Exact Mass: 1952.95
• IUPAC Name: 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc2c43)Oc2cc3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)ccc3c3c2B5c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C145H118B2N4O/c1-140(2,3)97-70-73-124-115(77-97)116-78-98(141(4,5)6)71-74-125(116)148(124)102-85-129-134-130(86-102)150(137-111(91-49-26-18-27-50-91)81-100(143(10,11)12)82-112(137)92-51-28-19-29-52-92)128-88-131-123(87-122(128)146(134)120-65-40-42-67-126(120)149(129)136-109(89-45-22-16-23-46-89)79-99(142(7,8)9)80-110(136)90-47-24-17-25-48-90)147-121-66-41-43-68-127(121)151(138-113(93-53-30-20-31-54-93)83-101(144(13,14)15)84-114(138)94-55-32-21-33-56-94)139-104-72-69-95(75-96(104)76-132(152-131)135(139)147)103-60-44-61-108-107-59-36-39-64-119(107)145(133(103)108)117-62-37-34-57-105(117)106-58-35-38-63-118(106)145/h16-88H,1-15H3
• InChIKey: WNNIRNVDLGURHH-UHFFFAOYSA-N
• XLogP: 34.92
• TPSA: 23.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1954.19
LogP ≤ 5	34.92
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 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 171745295) is 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4N(c4c(-c6ccccc6)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc2c43)Oc2cc3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)ccc3c3c2B5c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 WNNIRNVDLGURHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C145H118B2N4O/c1-140(2,3)97-70-73-124-115(77-97)116-78-98(141(4,5)6)71-74-125(116)148(124)102-85-129-134-130(86-102)150(137-111(91-49-26-18-27-50-91)81-100(143(10,11)12)82-112(137)92-51-28-19-29-52-92)128-88-131-123(87-122(128)146(134)120-65-40-42-67-126(120)149(129)136-109(89-45-22-16-23-46-89)79-99(142(7,8)9)80-110(136)90-47-24-17-25-48-90)147-121-66-41-43-68-127(121)151(138-113(93-53-30-20-31-54-93)83-101(144(13,14)15)84-114(138)94-55-32-21-33-56-94)139-104-72-69-95(75-96(104)76-132(152-131)135(139)147)103-60-44-61-108-107-59-36-39-64-119(107)145(133(103)108)117-62-37-34-57-105(117)106-58-35-38-63-118(106)145/h16-88H,1-15H3.

What are the key properties of 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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?

12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 1954.19 g/mol, XLogP of 34.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18,32-tris(4-tert-butyl-2,6-diphenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-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 171745295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).