18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

C134H103B2N3O — CID 171745395

About 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene

18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 171745395) has the molecular formula C134H103B2N3O and a molecular weight of 1792.94 g/mol. Its IUPAC name is 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 171745395
• Molecular Formula: C134H103B2N3O
• Molecular Weight: 1792.94 g/mol
• Exact Mass: 1791.83
• IUPAC Name: 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cccc(N2c3cc4c(cc3B3c5ccccc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc2c53)B2c3ccccc3Oc3cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c32)N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1
• InChI: InChI=1S/C134H103B2N3O/c1-130(2,3)96-61-42-62-99(79-96)137-117-85-118-115(136-113-72-39-41-74-122(113)140-123-78-91(101-66-44-68-105-103-64-35-37-70-111(103)134(125(101)105,94-57-30-16-31-58-94)95-59-32-17-33-60-95)77-121(127(123)136)139(118)129-108(88-49-22-12-23-50-88)82-98(132(7,8)9)83-109(129)89-51-24-13-25-52-89)84-114(117)135-112-71-38-40-73-116(112)138(128-106(86-45-18-10-19-46-86)80-97(131(4,5)6)81-107(128)87-47-20-11-21-48-87)120-76-90(75-119(137)126(120)135)100-65-43-67-104-102-63-34-36-69-110(102)133(124(100)104,92-53-26-14-27-54-92)93-55-28-15-29-56-93/h10-85H,1-9H3
• InChIKey: KZPHZPLSMOUAIF-UHFFFAOYSA-N
• XLogP: 30.80
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1792.94
LogP ≤ 5	30.80
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 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene (CID 171745395) is 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is CC(C)(C)c1cccc(N2c3cc4c(cc3B3c5ccccc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6cccc7c6C(c6ccccc6)(c6ccccc6)c6ccccc6-7)cc2c53)B2c3ccccc3Oc3cc(-c5cccc6c5C(c5ccccc5)(c5ccccc5)c5ccccc5-6)cc(c32)N4c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c1.

What is the InChIKey of 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is KZPHZPLSMOUAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C134H103B2N3O/c1-130(2,3)96-61-42-62-99(79-96)137-117-85-118-115(136-113-72-39-41-74-122(113)140-123-78-91(101-66-44-68-105-103-64-35-37-70-111(103)134(125(101)105,94-57-30-16-31-58-94)95-59-32-17-33-60-95)77-121(127(123)136)139(118)129-108(88-49-22-12-23-50-88)82-98(132(7,8)9)83-109(129)89-51-24-13-25-52-89)84-114(117)135-112-71-38-40-73-116(112)138(128-106(86-45-18-10-19-46-86)80-97(131(4,5)6)81-107(128)87-47-20-11-21-48-87)120-76-90(75-119(137)126(120)135)100-65-43-67-104-102-63-34-36-69-110(102)133(124(100)104,92-53-26-14-27-54-92)93-55-28-15-29-56-93/h10-85H,1-9H3.

What are the key properties of 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene?

18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1792.94 g/mol, XLogP of 30.80, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,28-bis(4-tert-butyl-2,6-diphenylphenyl)-22-(3-tert-butylphenyl)-15,25-bis(9,9-diphenylfluoren-1-yl)-12-oxa-18,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 171745395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).