11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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

C78H68BN3O — CID 176635404

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 176635404) has the molecular formula C78H68BN3O and a molecular weight of 1084.30 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: 176635404
• Molecular Formula: C78H68BN3O
• Molecular Weight: 1084.30 g/mol
• Exact Mass: 1083.61
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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: [2H]c1c([2H])c([2H])c(-c2ccc(N3c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4B4c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cc(C(C)(C)C)cc3c54)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C78H68BN3O/c1-76(2,3)56-32-40-59(41-33-56)80(60-42-34-57(35-43-60)77(4,5)6)63-44-45-67-70(50-63)82(62-38-29-54(30-39-62)64-24-18-25-66-65-23-16-17-26-73(65)83-75(64)66)72-49-58(78(7,8)9)48-71-74(72)79(67)68-47-55(52-21-14-11-15-22-52)31-46-69(68)81(71)61-36-27-53(28-37-61)51-19-12-10-13-20-51/h10-50H,1-9H3/i10D,11D,12D,13D,14D,15D,19D,20D,21D,22D
• InChIKey: SEBKKHYTKPMQNA-MMOIAFDESA-N
• XLogP: 20.03
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1084.30
LogP ≤ 5	20.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 176635404) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 [2H]c1c([2H])c([2H])c(-c2ccc(N3c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc4B4c5ccc(N(c6ccc(C(C)(C)C)cc6)c6ccc(C(C)(C)C)cc6)cc5N(c5ccc(-c6cccc7c6oc6ccccc67)cc5)c5cc(C(C)(C)C)cc3c54)cc2)c([2H])c1[2H].

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 SEBKKHYTKPMQNA-MMOIAFDESA-N. The full InChI is InChI=1S/C78H68BN3O/c1-76(2,3)56-32-40-59(41-33-56)80(60-42-34-57(35-43-60)77(4,5)6)63-44-45-67-70(50-63)82(62-38-29-54(30-39-62)64-24-18-25-66-65-23-16-17-26-73(65)83-75(64)66)72-49-58(78(7,8)9)48-71-74(72)79(67)68-47-55(52-21-14-11-15-22-52)31-46-69(68)81(71)61-36-27-53(28-37-61)51-19-12-10-13-20-51/h10-50H,1-9H3/i10D,11D,12D,13D,14D,15D,19D,20D,21D,22D.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 1084.30 g/mol, XLogP of 20.03, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-(4-dibenzofuran-4-ylphenyl)-18-(2,3,4,5,6-pentadeuteriophenyl)-14-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-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 176635404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).