11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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

C96H81BN2 — CID 166005741

About 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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

11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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 (PubChem CID 166005741) has the molecular formula C96H81BN2 and a molecular weight of 1273.53 g/mol. Its IUPAC name is 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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.

Molecular Properties

• Compound Name: 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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
• PubChem CID: 166005741
• Molecular Formula: C96H81BN2
• Molecular Weight: 1273.53 g/mol
• Exact Mass: 1272.65
• IUPAC Name: 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2c(C)cc(-c4ccccc4)cc2C)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1
• InChI: InChI=1S/C96H81BN2/c1-62-45-74(66-29-17-11-18-30-66)46-63(2)92(62)72-41-43-86-88(57-72)98(84-53-76(68-33-21-13-22-34-68)49-77(54-84)69-35-23-14-24-36-69)90-59-81(80-51-82(95(5,6)7)61-83(52-80)96(8,9)10)60-91-94(90)97(86)87-44-42-73(93-64(3)47-75(48-65(93)4)67-31-19-12-20-32-67)58-89(87)99(91)85-55-78(70-37-25-15-26-38-70)50-79(56-85)71-39-27-16-28-40-71/h11-61H,1-10H3
• InChIKey: MAWCAQGZCMTXRT-UHFFFAOYSA-N
• XLogP: 24.60
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1273.53
LogP ≤ 5	24.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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?

The IUPAC name of 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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 (CID 166005741) is 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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.

What is the SMILES notation for 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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?

The canonical SMILES for 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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 is Cc1cc(-c2ccccc2)cc(C)c1-c1ccc2c(c1)N(c1cc(-c3ccccc3)cc(-c3ccccc3)c1)c1cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c1B2c1ccc(-c2c(C)cc(-c4ccccc4)cc2C)cc1N3c1cc(-c2ccccc2)cc(-c2ccccc2)c1.

What is the InChIKey of 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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?

The InChIKey is MAWCAQGZCMTXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H81BN2/c1-62-45-74(66-29-17-11-18-30-66)46-63(2)92(62)72-41-43-86-88(57-72)98(84-53-76(68-33-21-13-22-34-68)49-77(54-84)69-35-23-14-24-36-69)90-59-81(80-51-82(95(5,6)7)61-83(52-80)96(8,9)10)60-91-94(90)97(86)87-44-42-73(93-64(3)47-75(48-65(93)4)67-31-19-12-20-32-67)58-89(87)99(91)85-55-78(70-37-25-15-26-38-70)50-79(56-85)71-39-27-16-28-40-71/h11-61H,1-10H3.

What are the key properties of 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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?

11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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 has a molecular weight of 1273.53 g/mol, XLogP of 24.60, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-ditert-butylphenyl)-5,17-bis(2,6-dimethyl-4-phenylphenyl)-8,14-bis(3,5-diphenylphenyl)-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 is sourced from PubChem (CID 166005741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).