12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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

C131H115B2N3O — CID 171745521

About 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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

12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 171745521) has the molecular formula C131H115B2N3O and a molecular weight of 1769.00 g/mol. Its IUPAC name is 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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: 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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: 171745521
• Molecular Formula: C131H115B2N3O
• Molecular Weight: 1769.00 g/mol
• Exact Mass: 1767.92
• IUPAC Name: 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)Oc2cc3cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc3c3c2B4c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C131H115B2N3O/c1-125(2,3)88-65-85(66-89(70-88)126(4,5)6)86-67-115-120-116(68-86)135(122-101(80-42-23-19-24-43-80)74-92(129(13,14)15)75-102(122)81-44-25-20-26-45-81)112-60-39-37-58-108(112)132(120)110-78-111-117(79-114(110)134(115)94-72-90(127(7,8)9)71-91(73-94)128(10,11)12)137-118-69-87-64-84(95-53-41-54-100-99-52-33-36-57-107(99)131(119(95)100)105-55-34-31-50-97(105)98-51-32-35-56-106(98)131)62-63-96(87)124-121(118)133(111)109-59-38-40-61-113(109)136(124)123-103(82-46-27-21-28-47-82)76-93(130(16,17)18)77-104(123)83-48-29-22-30-49-83/h19-79H,1-18H3
• InChIKey: XFTANGZQTDPRSE-UHFFFAOYSA-N
• XLogP: 31.46
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1769.00
LogP ≤ 5	31.46
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 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 171745521) is 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2ccccc2B4c2cc4c(cc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)Oc2cc3cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)ccc3c3c2B4c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)cc(C(C)(C)C)c1.

What is the InChIKey of 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 XFTANGZQTDPRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C131H115B2N3O/c1-125(2,3)88-65-85(66-89(70-88)126(4,5)6)86-67-115-120-116(68-86)135(122-101(80-42-23-19-24-43-80)74-92(129(13,14)15)75-102(122)81-44-25-20-26-45-81)112-60-39-37-58-108(112)132(120)110-78-111-117(79-114(110)134(115)94-72-90(127(7,8)9)71-91(73-94)128(10,11)12)137-118-69-87-64-84(95-53-41-54-100-99-52-33-36-57-107(99)131(119(95)100)105-55-34-31-50-97(105)98-51-32-35-56-106(98)131)62-63-96(87)124-121(118)133(111)109-59-38-40-61-113(109)136(124)123-103(82-46-27-21-28-47-82)76-93(130(16,17)18)77-104(123)83-48-29-22-30-49-83/h19-79H,1-18H3.

What are the key properties of 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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?

12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 1769.00 g/mol, XLogP of 31.46, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,32-bis(4-tert-butyl-2,6-diphenylphenyl)-15,18-bis(3,5-ditert-butylphenyl)-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 171745521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).