4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine

C192H198B3N9 — CID 163625838

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine (PubChem CID 163625838) has the molecular formula C192H198B3N9 and a molecular weight of 2686.33 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine
• PubChem CID: 163625838
• Molecular Formula: C192H198B3N9
• Molecular Weight: 2686.33 g/mol
• Exact Mass: 2684.74
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc2c43)cc1.[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N(c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c3cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc1c32.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/3C64H66BN3/c3*1-61(2,3)44-27-33-49(34-28-44)67-56-37-31-46(63(7,8)9)39-53(56)65-54-40-47(64(10,11)12)32-38-57(54)68(50-35-29-45(30-36-50)62(4,5)6)59-42-51(41-58(67)60(59)65)66(48-23-17-14-18-24-48)55-26-20-19-25-52(55)43-21-15-13-16-22-43/h3*13-42H,1-12H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;27D,28D,29D,30D,33D,34D,35D,36D
• InChIKey: HRXWBKSREZQNFM-GADVAMJQSA-N
• XLogP: 48.29
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 204
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2686.33
LogP ≤ 5	48.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine (CID 163625838) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)ccc4N(c4ccc(C(C)(C)C)cc4)c4cc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc2c43)cc1.[2H]c1c([2H])c(C(C)(C)C)c([2H])c([2H])c1N1c2ccc(C(C)(C)C)cc2B2c3cc(C(C)(C)C)ccc3N(c3c([2H])c([2H])c(C(C)(C)C)c([2H])c3[2H])c3cc(N(c4ccccc4)c4ccccc4-c4ccccc4)cc1c32.[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2N(c2cc3c4c(c2)N(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2B4c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)c2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine?

The InChIKey is HRXWBKSREZQNFM-GADVAMJQSA-N. The full InChI is InChI=1S/3C64H66BN3/c3*1-61(2,3)44-27-33-49(34-28-44)67-56-37-31-46(63(7,8)9)39-53(56)65-54-40-47(64(10,11)12)32-38-57(54)68(50-35-29-45(30-36-50)62(4,5)6)59-42-51(41-58(67)60(59)65)66(48-23-17-14-18-24-48)55-26-20-19-25-52(55)43-21-15-13-16-22-43/h3*13-42H,1-12H3/i13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D;27D,28D,29D,30D,33D,34D,35D,36D;.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine?

4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine has a molecular weight of 2686.33 g/mol, XLogP of 48.29, 18 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6-pentadeuteriophenyl)-N-[2,3,4,5-tetradeuterio-6-(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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-phenyl-N-(2-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-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-phenyl-N-(2-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-11-amine is sourced from PubChem (CID 163625838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).