4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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

C96H87BN2 — CID 174083779

About 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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

4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 174083779) has the molecular formula C96H87BN2 and a molecular weight of 1279.58 g/mol. Its IUPAC name is 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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: 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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: 174083779
• Molecular Formula: C96H87BN2
• Molecular Weight: 1279.58 g/mol
• Exact Mass: 1278.70
• IUPAC Name: 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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: CC1CC2CC(C)N(c3ccc4c(c3)C(C3(c5ccccc5)C=C(c5ccccc5)C=C3c3ccccc3)c3cc(-c5ccc(C(C)(C)C)cc5)cc5c3B4c3cc(-c4ccc(C(C)(C)C)cc4)ccc3N5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)C(C1)C2
• InChI: InChI=1S/C96H87BN2/c1-63-51-65-53-64(2)98(81(52-63)54-65)80-48-49-87-84(61-80)91(96(79-37-25-14-26-38-79)62-76(67-29-17-10-18-30-67)58-86(96)72-35-23-13-24-36-72)85-57-75(69-41-46-78(47-42-69)95(6,7)8)60-90-92(85)97(87)88-59-73(68-39-44-77(45-40-68)94(3,4)5)43-50-89(88)99(90)93-82(70-31-19-11-20-32-70)55-74(66-27-15-9-16-28-66)56-83(93)71-33-21-12-22-34-71/h9-50,55-65,81,91H,51-54H2,1-8H3
• InChIKey: AZHUQONVEAHTNX-UHFFFAOYSA-N
• XLogP: 22.88
• 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	1279.58
LogP ≤ 5	22.88
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 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 174083779) is 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 CC1CC2CC(C)N(c3ccc4c(c3)C(C3(c5ccccc5)C=C(c5ccccc5)C=C3c3ccccc3)c3cc(-c5ccc(C(C)(C)C)cc5)cc5c3B4c3cc(-c4ccc(C(C)(C)C)cc4)ccc3N5c3c(-c4ccccc4)cc(-c4ccccc4)cc3-c3ccccc3)C(C1)C2.

What is the InChIKey of 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 AZHUQONVEAHTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H87BN2/c1-63-51-65-53-64(2)98(81(52-63)54-65)80-48-49-87-84(61-80)91(96(79-37-25-14-26-38-79)62-76(67-29-17-10-18-30-67)58-86(96)72-35-23-13-24-36-72)85-57-75(69-41-46-78(47-42-69)95(6,7)8)60-90-92(85)97(87)88-59-73(68-39-44-77(45-40-68)94(3,4)5)43-50-89(88)99(90)93-82(70-31-19-11-20-32-70)55-74(66-27-15-9-16-28-66)56-83(93)71-33-21-12-22-34-71/h9-50,55-65,81,91H,51-54H2,1-8H3.

What are the key properties of 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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?

4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 1279.58 g/mol, XLogP of 22.88, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,11-bis(4-tert-butylphenyl)-17-(3,7-dimethyl-2-azabicyclo[3.3.1]nonan-2-yl)-14-(1,2,4-triphenylcyclopenta-2,4-dien-1-yl)-8-(2,4,6-triphenylphenyl)-8-aza-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 174083779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).