11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine

C81H74BN3 — CID 176635245

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine (PubChem CID 176635245) has the molecular formula C81H74BN3 and a molecular weight of 1100.32 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine
• PubChem CID: 176635245
• Molecular Formula: C81H74BN3
• Molecular Weight: 1100.32 g/mol
• Exact Mass: 1099.60
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)cc1
• InChI: InChI=1S/C81H74BN3/c1-78(2,3)58-34-42-61(43-35-58)83(62-44-36-59(37-45-62)79(4,5)6)65-46-47-70-73(52-65)85(64-38-29-55(30-39-64)53-21-14-12-15-22-53)75-51-60(80(7,8)9)50-74-77(75)82(70)71-49-57(54-23-16-13-17-24-54)33-48-72(71)84(74)63-40-31-56(32-41-63)66-26-20-27-68-67-25-18-19-28-69(67)81(10,11)76(66)68/h12-52H,1-11H3
• InChIKey: YXVJAFJMSXFOES-UHFFFAOYSA-N
• XLogP: 20.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.32
LogP ≤ 5	20.44
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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine (CID 176635245) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccc(-c4ccccc4)cc2)c2cc(C(C)(C)C)cc4c2B3c2cc(-c3ccccc3)ccc2N4c2ccc(-c3cccc4c3C(C)(C)c3ccccc3-4)cc2)cc1.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine?

The InChIKey is YXVJAFJMSXFOES-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H74BN3/c1-78(2,3)58-34-42-61(43-35-58)83(62-44-36-59(37-45-62)79(4,5)6)65-46-47-70-73(52-65)85(64-38-29-55(30-39-64)53-21-14-12-15-22-53)75-51-60(80(7,8)9)50-74-77(75)82(70)71-49-57(54-23-16-13-17-24-54)33-48-72(71)84(74)63-40-31-56(32-41-63)66-26-20-27-68-67-25-18-19-28-69(67)81(10,11)76(66)68/h12-52H,1-11H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine has a molecular weight of 1100.32 g/mol, XLogP of 20.44, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-14-[4-(9,9-dimethylfluoren-1-yl)phenyl]-18-phenyl-8-(4-phenylphenyl)-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-nonaen-5-amine is sourced from PubChem (CID 176635245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).