bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C146H167B3N6 — CID 159304173

About bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 159304173) has the molecular formula C146H167B3N6 and a molecular weight of 2038.42 g/mol. Its IUPAC name is bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 159304173
• Molecular Formula: C146H167B3N6
• Molecular Weight: 2038.42 g/mol
• Exact Mass: 2037.35
• IUPAC Name: bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: CC(C)(C)c1cc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.Cc1ccc2c(c1)B1c3ccccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc(c31)N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1ccc2c(c1)B1c3ccccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc(c31)N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C52H57BN2.2C47H55BN2/c1-49(2,3)36-28-37(50(4,5)6)31-40(30-36)54-44-22-17-16-21-42(44)53-43-27-35(34-19-14-13-15-20-34)25-26-45(43)55(47-24-18-23-46(54)48(47)53)41-32-38(51(7,8)9)29-39(33-41)52(10,11)12;2*1-30-21-22-40-38(23-30)48-37-17-14-15-18-39(37)49(35-26-31(44(2,3)4)24-32(27-35)45(5,6)7)41-19-16-20-42(43(41)48)50(40)36-28-33(46(8,9)10)25-34(29-36)47(11,12)13/h13-33H,1-12H3;2*14-29H,1-13H3
• InChIKey: LBSANKIVVMTQKZ-UHFFFAOYSA-N
• XLogP: 35.16
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2038.42
LogP ≤ 5	35.16
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 bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 159304173) is bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc(N2c3ccccc3B3c4cc(-c5ccccc5)ccc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cccc2c43)cc(C(C)(C)C)c1.Cc1ccc2c(c1)B1c3ccccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc(c31)N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.Cc1ccc2c(c1)B1c3ccccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cccc(c31)N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is LBSANKIVVMTQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H57BN2.2C47H55BN2/c1-49(2,3)36-28-37(50(4,5)6)31-40(30-36)54-44-22-17-16-21-42(44)53-43-27-35(34-19-14-13-15-20-34)25-26-45(43)55(47-24-18-23-46(54)48(47)53)41-32-38(51(7,8)9)29-39(33-41)52(10,11)12;2*1-30-21-22-40-38(23-30)48-37-17-14-15-18-39(37)49(35-26-31(44(2,3)4)24-32(27-35)45(5,6)7)41-19-16-20-42(43(41)48)50(40)36-28-33(46(8,9)10)25-34(29-36)47(11,12)13/h13-33H,1-12H3;2*14-29H,1-13H3.

What are the key properties of bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 2038.42 g/mol, XLogP of 35.16, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bis(8,14-bis(3,5-ditert-butylphenyl)-4-methyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene);8,14-bis(3,5-ditert-butylphenyl)-4-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 159304173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).