4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene

C71H71BN2 — CID 158668984

About 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene

4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene (PubChem CID 158668984) has the molecular formula C71H71BN2 and a molecular weight of 963.18 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene
• PubChem CID: 158668984
• Molecular Formula: C71H71BN2
• Molecular Weight: 963.18 g/mol
• Exact Mass: 962.57
• IUPAC Name: 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene
• SMILES: Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)cccc1-c1cccc(C(C)(C)C)c1
• InChI: InChI=1S/C71H71BN2/c1-46-40-63-65-64(41-46)74(67-56(48-26-18-15-19-27-48)33-23-35-58(67)50-29-21-31-52(43-50)69(5,6)7)62-39-37-54(71(11,12)13)45-60(62)72(65)59-44-53(70(8,9)10)36-38-61(59)73(63)66-55(47-24-16-14-17-25-47)32-22-34-57(66)49-28-20-30-51(42-49)68(2,3)4/h14-45H,1-13H3
• InChIKey: NJUQBHGJQLLGMP-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	963.18
LogP ≤ 5	17.94
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 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene?

The IUPAC name of 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene (CID 158668984) is 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene is Cc1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1cccc(C(C)(C)C)c1)c1ccc(C(C)(C)C)cc1B3c1cc(C(C)(C)C)ccc1N2c1c(-c2ccccc2)cccc1-c1cccc(C(C)(C)C)c1.

What is the InChIKey of 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene?

The InChIKey is NJUQBHGJQLLGMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H71BN2/c1-46-40-63-65-64(41-46)74(67-56(48-26-18-15-19-27-48)33-23-35-58(67)50-29-21-31-52(43-50)69(5,6)7)62-39-37-54(71(11,12)13)45-60(62)72(65)59-44-53(70(8,9)10)36-38-61(59)73(63)66-55(47-24-16-14-17-25-47)32-22-34-57(66)49-28-20-30-51(42-49)68(2,3)4/h14-45H,1-13H3.

What are the key properties of 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene?

4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene has a molecular weight of 963.18 g/mol, XLogP of 17.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis[2-(3-tert-butylphenyl)-6-phenylphenyl]-11-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(20),16,18-nonaene is sourced from PubChem (CID 158668984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).