4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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

C55H56BN3 — CID 161007644

About 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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 161007644) has the molecular formula C55H56BN3 and a molecular weight of 783.97 g/mol. Its IUPAC name is 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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: 161007644
• Molecular Formula: C55H56BN3
• Molecular Weight: 783.97 g/mol
• Exact Mass: 783.54
• IUPAC Name: 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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: [2H]c1c([2H])c(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3c([2H])c(C(C)(C)C)c([2H])c([2H])c32)c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2N4c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c([2H])c1C
• InChI: InChI=1S/C55H56BN3/c1-37-21-27-43(28-22-37)58-48-31-25-39(54(5,6)7)33-46(48)56-47-34-40(55(8,9)10)26-32-49(47)59(44-29-23-38(24-30-44)53(2,3)4)51-36-45(35-50(58)52(51)56)57(41-17-13-11-14-18-41)42-19-15-12-16-20-42/h11-36H,1-10H3/i21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D
• InChIKey: XKCXTNVQBTUPOM-ONFRHTSTSA-N
• XLogP: 13.44
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	783.97
LogP ≤ 5	13.44
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 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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 161007644) is 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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 [2H]c1c([2H])c(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3c([2H])c(C(C)(C)C)c([2H])c([2H])c32)c2c([2H])c(C(C)(C)C)c([2H])c([2H])c2N4c2c([2H])c([2H])c(C(C)(C)C)c([2H])c2[2H])c([2H])c([2H])c1C.

What is the InChIKey of 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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 XKCXTNVQBTUPOM-ONFRHTSTSA-N. The full InChI is InChI=1S/C55H56BN3/c1-37-21-27-43(28-22-37)58-48-31-25-39(54(5,6)7)33-46(48)56-47-34-40(55(8,9)10)26-32-49(47)59(44-29-23-38(24-30-44)53(2,3)4)51-36-45(35-50(58)52(51)56)57(41-17-13-11-14-18-41)42-19-15-12-16-20-42/h11-36H,1-10H3/i21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D,33D,34D.

What are the key properties of 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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 783.97 g/mol, XLogP of 13.44, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-ditert-butyl-8-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-3,5,6,16,17,19-hexadeuterio-N,N-diphenyl-14-(2,3,5,6-tetradeuterio-4-methylphenyl)-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 161007644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).