18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

C70H68BN3 — CID 171764859

About 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine

18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (PubChem CID 171764859) has the molecular formula C70H68BN3 and a molecular weight of 972.21 g/mol. Its IUPAC name is 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• PubChem CID: 171764859
• Molecular Formula: C70H68BN3
• Molecular Weight: 972.21 g/mol
• Exact Mass: 971.61
• IUPAC Name: 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine
• SMILES: [2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cc(C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C70H68BN3/c1-45-39-64-66-65(40-45)74(61-37-31-48(68(5,6)7)41-56(61)46-27-29-47(30-28-46)67(2,3)4)62-38-32-49(69(8,9)10)42-60(62)71(66)59-36-34-53(72(50-21-15-13-16-22-50)51-23-17-14-18-24-51)44-63(59)73(64)52-33-35-55-54-25-19-20-26-57(54)70(11,12)58(55)43-52/h13-44H,1-12H3/i13D,14D,15D,16D,17D,18D,21D,22D,23D,24D
• InChIKey: PCXXILMBFKDDHM-QQNCRALGSA-N
• XLogP: 17.41
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	972.21
LogP ≤ 5	17.41
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 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The IUPAC name of 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine (CID 171764859) is 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine.

What is the SMILES notation for 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The canonical SMILES for 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is [2H]c1c([2H])c([2H])c(N(c2ccc3c(c2)N(c2ccc4c(c2)C(C)(C)c2ccccc2-4)c2cc(C)cc4c2B3c2cc(C(C)(C)C)ccc2N4c2ccc(C(C)(C)C)cc2-c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

The InChIKey is PCXXILMBFKDDHM-QQNCRALGSA-N. The full InChI is InChI=1S/C70H68BN3/c1-45-39-64-66-65(40-45)74(61-37-31-48(68(5,6)7)41-56(61)46-27-29-47(30-28-46)67(2,3)4)62-38-32-49(69(8,9)10)42-60(62)71(66)59-36-34-53(72(50-21-15-13-16-22-50)51-23-17-14-18-24-51)44-63(59)73(64)52-33-35-55-54-25-19-20-26-57(54)70(11,12)58(55)43-52/h13-44H,1-12H3/i13D,14D,15D,16D,17D,18D,21D,22D,23D,24D.

What are the key properties of 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine?

18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine has a molecular weight of 972.21 g/mol, XLogP of 17.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-tert-butyl-14-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-8-(9,9-dimethylfluoren-2-yl)-11-methyl-N,N-bis(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 171764859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).