12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

C65H77BN2 — CID 166497521

About 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene

12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (PubChem CID 166497521) has the molecular formula C65H77BN2 and a molecular weight of 902.19 g/mol. Its IUPAC name is 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

Molecular Properties

• Compound Name: 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• PubChem CID: 166497521
• Molecular Formula: C65H77BN2
• Molecular Weight: 902.19 g/mol
• Exact Mass: 901.65
• IUPAC Name: 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H]
• InChI: InChI=1S/C65H77BN2/c1-40-32-56-58-57(33-40)68(53-25-22-42(59(2,3)4)34-44(53)41-20-18-17-19-21-41)55-39-50-48(63(11,12)29-31-65(50,15)16)37-52(55)66(58)51-36-47-49(64(13,14)30-28-62(47,9)10)38-54(51)67(56)43-23-24-45-46(35-43)61(7,8)27-26-60(45,5)6/h17-25,32-39H,26-31H2,1-16H3/i17D,18D,19D,20D,21D
• InChIKey: QHRHPQIZNYHTQY-YUFNADNUSA-N
• XLogP: 16.09
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	902.19
LogP ≤ 5	16.09
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 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The IUPAC name of 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene (CID 166497521) is 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene.

What is the SMILES notation for 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The canonical SMILES for 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5cc6c(cc5N(c5ccc7c(c5)C(C)(C)CCC7(C)C)c5cc(C)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)c([2H])c1[2H].

What is the InChIKey of 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

The InChIKey is QHRHPQIZNYHTQY-YUFNADNUSA-N. The full InChI is InChI=1S/C65H77BN2/c1-40-32-56-58-57(33-40)68(53-25-22-42(59(2,3)4)34-44(53)41-20-18-17-19-21-41)55-39-50-48(63(11,12)29-31-65(50,15)16)37-52(55)66(58)51-36-47-49(64(13,14)30-28-62(47,9)10)38-54(51)67(56)43-23-24-45-46(35-43)61(7,8)27-26-60(45,5)6/h17-25,32-39H,26-31H2,1-16H3/i17D,18D,19D,20D,21D.

What are the key properties of 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene?

12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene has a molecular weight of 902.19 g/mol, XLogP of 16.09, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-tert-butyl-2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-5,5,8,8,15,22,22,25,25-nonamethyl-18-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),10,13,15,17(29),19,21(26),27-nonaene is sourced from PubChem (CID 166497521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).