4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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

C186H194B3N9 — CID 163510584

About 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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 (PubChem CID 163510584) has the molecular formula C186H194B3N9 and a molecular weight of 2607.21 g/mol. Its IUPAC name is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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.

Molecular Properties

• Compound Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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
• PubChem CID: 163510584
• Molecular Formula: C186H194B3N9
• Molecular Weight: 2607.21 g/mol
• Exact Mass: 2605.69
• IUPAC Name: 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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
• 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)c5cccc6ccccc56)cc2c43)cc1.[2H]C1=C([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)c4cccc5ccccc45)cc1c32.[2H]c1cc([2H])c2c(N(c3cc4c5c(c3)N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C62H66BN3.2C62H64BN3/c3*1-59(2,3)42-25-31-47(32-26-42)65-54-35-29-44(61(7,8)9)37-51(54)63-52-38-45(62(10,11)12)30-36-55(52)66(48-33-27-43(28-34-48)60(4,5)6)57-40-49(39-56(65)58(57)63)64(46-21-14-13-15-22-46)53-24-18-20-41-19-16-17-23-50(41)53/h13-27,29-40,43H,28H2,1-12H3;2*13-40H,1-12H3/i25D,26D,27D,28D,31D,32D,33D,34D;13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D
• InChIKey: DCJGBAANMLKYIL-QPBDYZTQSA-N
• XLogP: 46.62
• TPSA: 29.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2607.21
LogP ≤ 5	46.62
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-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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?

The IUPAC name of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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 (CID 163510584) is 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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.

What is the SMILES notation for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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?

The canonical SMILES for 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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 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)c5cccc6ccccc56)cc2c43)cc1.[2H]C1=C([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)c4cccc5ccccc45)cc1c32.[2H]c1cc([2H])c2c(N(c3cc4c5c(c3)N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3B5c3cc(C(C)(C)C)ccc3N4c3ccc(C(C)(C)C)cc3)c3c([2H])c([2H])c([2H])c([2H])c3[2H])c([2H])c([2H])c([2H])c2c1[2H].

What is the InChIKey of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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?

The InChIKey is DCJGBAANMLKYIL-QPBDYZTQSA-N. The full InChI is InChI=1S/C62H66BN3.2C62H64BN3/c3*1-59(2,3)42-25-31-47(32-26-42)65-54-35-29-44(61(7,8)9)37-51(54)63-52-38-45(62(10,11)12)30-36-55(52)66(48-33-27-43(28-34-48)60(4,5)6)57-40-49(39-56(65)58(57)63)64(46-21-14-13-15-22-46)53-24-18-20-41-19-16-17-23-50(41)53/h13-27,29-40,43H,28H2,1-12H3;2*13-40H,1-12H3/i25D,26D,27D,28D,31D,32D,33D,34D;13D,14D,15D,16D,18D,19D,20D,21D,22D,23D,24D;.

What are the key properties of 4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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 has a molecular weight of 2607.21 g/mol, XLogP of 46.62, 15 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-(2,3,4,5,6,8-hexadeuterionaphthalen-1-yl)-N-(2,3,4,5,6-pentadeuteriophenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-11-amine;4,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-N-naphthalen-1-yl-N-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-(4-tert-butyl-2,3,5,6-tetradeuteriocyclohexa-1,5-dien-1-yl)-14-(4-tert-butyl-2,3,5,6-tetradeuteriophenyl)-N-naphthalen-1-yl-N-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 is sourced from PubChem (CID 163510584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).