11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

C110H99BN4O2 — CID 177067534

About 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine

11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (PubChem CID 177067534) has the molecular formula C110H99BN4O2 and a molecular weight of 1519.84 g/mol. Its IUPAC name is 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

Molecular Properties

• Compound Name: 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• PubChem CID: 177067534
• Molecular Formula: C110H99BN4O2
• Molecular Weight: 1519.84 g/mol
• Exact Mass: 1518.79
• IUPAC Name: 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)cc(-c4ccccc4)c4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)c3oc4ccccc4c23)cc1
• InChI: InChI=1S/C110H99BN4O2/c1-106(2,3)74-44-52-79(53-45-74)112(80-54-46-75(47-55-80)107(4,5)6)83-60-62-91-93(66-83)114(102-87(70-32-20-16-21-33-70)68-89(72-36-24-18-25-37-72)104-99(102)85-40-28-30-42-97(85)116-104)95-64-78(110(13,14)15)65-96-101(95)111(91)92-63-61-84(113(81-56-48-76(49-57-81)108(7,8)9)82-58-50-77(51-59-82)109(10,11)12)67-94(92)115(96)103-88(71-34-22-17-23-35-71)69-90(73-38-26-19-27-39-73)105-100(103)86-41-29-31-43-98(86)117-105/h16-69H,1-15H3
• InChIKey: NSXYWMLRJYVEIF-UHFFFAOYSA-N
• XLogP: 29.66
• TPSA: 39.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1519.84
LogP ≤ 5	29.66
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-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The IUPAC name of 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine (CID 177067534) is 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine.

What is the SMILES notation for 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The canonical SMILES for 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2c(-c4ccccc4)cc(-c4ccccc4)c4oc5ccccc5c24)c2cc(C(C)(C)C)cc4c2B3c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2N4c2c(-c3ccccc3)cc(-c3ccccc3)c3oc4ccccc4c23)cc1.

What is the InChIKey of 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

The InChIKey is NSXYWMLRJYVEIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H99BN4O2/c1-106(2,3)74-44-52-79(53-45-74)112(80-54-46-75(47-55-80)107(4,5)6)83-60-62-91-93(66-83)114(102-87(70-32-20-16-21-33-70)68-89(72-36-24-18-25-37-72)104-99(102)85-40-28-30-42-97(85)116-104)95-64-78(110(13,14)15)65-96-101(95)111(91)92-63-61-84(113(81-56-48-76(49-57-81)108(7,8)9)82-58-50-77(51-59-82)109(10,11)12)67-94(92)115(96)103-88(71-34-22-17-23-35-71)69-90(73-38-26-19-27-39-73)105-100(103)86-41-29-31-43-98(86)117-105/h16-69H,1-15H3.

What are the key properties of 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine?

11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine has a molecular weight of 1519.84 g/mol, XLogP of 29.66, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5-N,5-N,17-N,17-N-tetrakis(4-tert-butylphenyl)-8,14-bis(2,4-diphenyldibenzofuran-1-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene-5,17-diamine is sourced from PubChem (CID 177067534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).