11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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

C112H89BN2O4 — CID 171596305

About 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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 171596305) has the molecular formula C112H89BN2O4 and a molecular weight of 1537.77 g/mol. Its IUPAC name is 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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: 171596305
• Molecular Formula: C112H89BN2O4
• Molecular Weight: 1537.77 g/mol
• Exact Mass: 1536.69
• IUPAC Name: 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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)cccc2-c2cccc3oc4ccccc4c23)c1
• InChI: InChI=1S/C112H89BN2O4/c1-109(2,3)72-33-24-32-67(57-72)69-52-54-88-91(61-69)115(108-86(78-40-28-50-100-104(78)84-36-18-22-46-96(84)118-100)62-74(111(7,8)9)63-87(108)79-41-29-51-101-105(79)85-37-19-23-47-97(85)119-101)93-65-75(112(10,11)12)64-92-106(93)113(88)89-60-68(71-56-70(66-30-14-13-15-31-66)58-73(59-71)110(4,5)6)53-55-90(89)114(92)107-80(76-38-26-48-98-102(76)82-34-16-20-44-94(82)116-98)42-25-43-81(107)77-39-27-49-99-103(77)83-35-17-21-45-95(83)117-99/h13-65H,1-12H3
• InChIKey: NOIZKRNMWMFNBT-UHFFFAOYSA-N
• XLogP: 30.23
• TPSA: 59.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1537.77
LogP ≤ 5	30.23
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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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 171596305) is 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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)cccc2-c2cccc3oc4ccccc4c23)c1.

What is the InChIKey of 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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 NOIZKRNMWMFNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H89BN2O4/c1-109(2,3)72-33-24-32-67(57-72)69-52-54-88-91(61-69)115(108-86(78-40-28-50-100-104(78)84-36-18-22-46-96(84)118-100)62-74(111(7,8)9)63-87(108)79-41-29-51-101-105(79)85-37-19-23-47-97(85)119-101)93-65-75(112(10,11)12)64-92-106(93)113(88)89-60-68(71-56-70(66-30-14-13-15-31-66)58-73(59-71)110(4,5)6)53-55-90(89)114(92)107-80(76-38-26-48-98-102(76)82-34-16-20-44-94(82)116-98)42-25-43-81(107)77-39-27-49-99-103(77)83-35-17-21-45-95(83)117-99/h13-65H,1-12H3.

What are the key properties of 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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 1537.77 g/mol, XLogP of 30.23, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-14-[4-tert-butyl-2,6-di(dibenzofuran-1-yl)phenyl]-17-(3-tert-butylphenyl)-4-(3-tert-butyl-5-phenylphenyl)-8-[2,6-di(dibenzofuran-1-yl)phenyl]-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 171596305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).