4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

C39H39BN2 — CID 156677108

About 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene

4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (PubChem CID 156677108) has the molecular formula C39H39BN2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

Molecular Properties

• Compound Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• PubChem CID: 156677108
• Molecular Formula: C39H39BN2
• Molecular Weight: 549.59 g/mol
• Exact Mass: 549.34
• IUPAC Name: 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
• SMILES: [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C39H39BN2/c1-26-23-35-37-36(24-26)42(30-20-17-27(18-21-30)38(2,3)4)34-22-19-28(39(5,6)7)25-32(34)40(37)31-15-11-12-16-33(31)41(35)29-13-9-8-10-14-29/h8-25H,1-7H3/i1D3
• InChIKey: FRKHPDBXYUYAEL-FIBGUPNXSA-N
• XLogP: 8.67
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.59
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The IUPAC name of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene (CID 156677108) is 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene.

What is the SMILES notation for 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The canonical SMILES for 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is [2H]C([2H])([2H])c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1ccc(C(C)(C)C)cc1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

The InChIKey is FRKHPDBXYUYAEL-FIBGUPNXSA-N. The full InChI is InChI=1S/C39H39BN2/c1-26-23-35-37-36(24-26)42(30-20-17-27(18-21-30)38(2,3)4)34-22-19-28(39(5,6)7)25-32(34)40(37)31-15-11-12-16-33(31)41(35)29-13-9-8-10-14-29/h8-25H,1-7H3/i1D3.

What are the key properties of 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene?

4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene has a molecular weight of 549.59 g/mol, XLogP of 8.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-8-(4-tert-butylphenyl)-14-phenyl-11-(trideuteriomethyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 156677108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).