11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C116H97BN2O4 — CID 171596340

About 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171596340) has the molecular formula C116H97BN2O4 and a molecular weight of 1593.87 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171596340
• Molecular Formula: C116H97BN2O4
• Molecular Weight: 1593.87 g/mol
• Exact Mass: 1592.75
• IUPAC Name: 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cccc(-c2ccc3c(c2)N(c2c(-c4cccc5oc6ccccc6c45)cc(C(C)(C)C)cc2-c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cc(-c5ccccc5)cc(C(C)(C)C)c3)ccc2N4c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3oc4ccccc4c23)c1
• InChI: InChI=1S/C116H97BN2O4/c1-112(2,3)74-35-27-34-69(57-74)71-52-54-91-94(61-71)119(111-89(81-42-30-50-103-107(81)85-38-21-25-46-99(85)122-103)64-77(115(10,11)12)65-90(111)82-43-31-51-104-108(82)86-39-22-26-47-100(86)123-104)96-67-78(116(13,14)15)66-95-109(96)117(91)92-60-70(73-56-72(68-32-17-16-18-33-68)58-75(59-73)113(4,5)6)53-55-93(92)118(95)110-87(79-40-28-48-101-105(79)83-36-19-23-44-97(83)120-101)62-76(114(7,8)9)63-88(110)80-41-29-49-102-106(80)84-37-20-24-45-98(84)121-102/h16-67H,1-15H3
• InChIKey: ZWUGDZBOQUYGSX-UHFFFAOYSA-N
• XLogP: 31.52
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1593.87
LogP ≤ 5	31.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171596340) is 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1cccc(-c2ccc3c(c2)N(c2c(-c4cccc5oc6ccccc6c45)cc(C(C)(C)C)cc2-c2cccc4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3cc(-c5ccccc5)cc(C(C)(C)C)c3)ccc2N4c2c(-c3cccc4oc5ccccc5c34)cc(C(C)(C)C)cc2-c2cccc3oc4ccccc4c23)c1.

What is the InChIKey of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is ZWUGDZBOQUYGSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H97BN2O4/c1-112(2,3)74-35-27-34-69(57-74)71-52-54-91-94(61-71)119(111-89(81-42-30-50-103-107(81)85-38-21-25-46-99(85)122-103)64-77(115(10,11)12)65-90(111)82-43-31-51-104-108(82)86-39-22-26-47-100(86)123-104)96-67-78(116(13,14)15)66-95-109(96)117(91)92-60-70(73-56-72(68-32-17-16-18-33-68)58-75(59-73)113(4,5)6)53-55-93(92)118(95)110-87(79-40-28-48-101-105(79)83-36-19-23-44-97(83)120-101)62-76(114(7,8)9)63-88(110)80-41-29-49-102-106(80)84-37-20-24-45-98(84)121-102/h16-67H,1-15H3.

What are the key properties of 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1593.87 g/mol, XLogP of 31.52, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171596340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).