4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile

C96H75B2N3 — CID 158330377

About 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile

4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile (PubChem CID 158330377) has the molecular formula C96H75B2N3 and a molecular weight of 1292.30 g/mol. Its IUPAC name is 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile
• PubChem CID: 158330377
• Molecular Formula: C96H75B2N3
• Molecular Weight: 1292.30 g/mol
• Exact Mass: 1291.61
• IUPAC Name: 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile
• SMILES: Cc1cc(C)c(-c2ccc3c(c2)-n2c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(c42)B3c2ccc(C(C)(C)C)cc2)c(C)c1-c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2cc(-c3ccc(C#N)cc3)ccc2B4c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C96H75B2N3/c1-59-49-60(2)92(72-34-46-84-90(57-72)101-88-47-35-69(63-19-13-10-14-20-63)50-79(88)81-52-73(64-21-15-11-16-22-64)55-86(94(81)101)98(84)78-43-39-76(40-44-78)96(7,8)9)61(3)91(59)68-31-29-67(30-32-68)70-36-48-87-80(51-70)82-53-74(65-23-17-12-18-24-65)54-85-93(82)100(87)89-56-71(66-27-25-62(58-99)26-28-66)33-45-83(89)97(85)77-41-37-75(38-42-77)95(4,5)6/h10-57H,1-9H3
• InChIKey: VMVRBEWPXYGHFH-UHFFFAOYSA-N
• XLogP: 20.60
• TPSA: 33.65 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1292.30
LogP ≤ 5	20.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile?

The IUPAC name of 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile (CID 158330377) is 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile.

What is the SMILES notation for 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile?

The canonical SMILES for 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile is Cc1cc(C)c(-c2ccc3c(c2)-n2c4ccc(-c5ccccc5)cc4c4cc(-c5ccccc5)cc(c42)B3c2ccc(C(C)(C)C)cc2)c(C)c1-c1ccc(-c2ccc3c(c2)c2cc(-c4ccccc4)cc4c2n3-c2cc(-c3ccc(C#N)cc3)ccc2B4c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile?

The InChIKey is VMVRBEWPXYGHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H75B2N3/c1-59-49-60(2)92(72-34-46-84-90(57-72)101-88-47-35-69(63-19-13-10-14-20-63)50-79(88)81-52-73(64-21-15-11-16-22-64)55-86(94(81)101)98(84)78-43-39-76(40-44-78)96(7,8)9)61(3)91(59)68-31-29-67(30-32-68)70-36-48-87-80(51-70)82-53-74(65-23-17-12-18-24-65)54-85-93(82)100(87)89-56-71(66-27-25-62(58-99)26-28-66)33-45-83(89)97(85)77-41-37-75(38-42-77)95(4,5)6/h10-57H,1-9H3.

What are the key properties of 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile?

4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile has a molecular weight of 1292.30 g/mol, XLogP of 20.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-(4-tert-butylphenyl)-5-[4-[3-[13-(4-tert-butylphenyl)-5,10-diphenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]-2,4,6-trimethylphenyl]phenyl]-10-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaen-17-yl]benzonitrile is sourced from PubChem (CID 158330377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).