25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene

C63H65BN2O — CID 161182699

About 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene

25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene (PubChem CID 161182699) has the molecular formula C63H65BN2O and a molecular weight of 877.04 g/mol. Its IUPAC name is 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene
• PubChem CID: 161182699
• Molecular Formula: C63H65BN2O
• Molecular Weight: 877.04 g/mol
• Exact Mass: 876.52
• IUPAC Name: 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene
• SMILES: Cc1ccccc1N1c2cc(-c3ccccc3)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2c1ccc1c2oc2ccc(C(C)(C)C)cc21
• InChI: InChI=1S/C63H65BN2O/c1-38-18-16-17-21-50(38)66-51-26-24-43-44-34-41(59(2,3)4)22-27-55(44)67-58(43)57(51)64-49-36-47-48(63(11,12)31-30-62(47,9)10)37-52(49)65(42-23-25-45-46(35-42)61(7,8)29-28-60(45,5)6)53-32-40(33-54(66)56(53)64)39-19-14-13-15-20-39/h13-27,32-37H,28-31H2,1-12H3
• InChIKey: USRHBLPIOANWGK-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.04
LogP ≤ 5	15.64
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 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene?

The IUPAC name of 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene (CID 161182699) is 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene.

What is the SMILES notation for 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene?

The canonical SMILES for 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene is Cc1ccccc1N1c2cc(-c3ccccc3)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2c1ccc1c2oc2ccc(C(C)(C)C)cc21.

What is the InChIKey of 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene?

The InChIKey is USRHBLPIOANWGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H65BN2O/c1-38-18-16-17-21-50(38)66-51-26-24-43-44-34-41(59(2,3)4)22-27-55(44)67-58(43)57(51)64-49-36-47-48(63(11,12)31-30-62(47,9)10)37-52(49)65(42-23-25-45-46(35-42)61(7,8)29-28-60(45,5)6)53-32-40(33-54(66)56(53)64)39-19-14-13-15-20-39/h13-27,32-37H,28-31H2,1-12H3.

What are the key properties of 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene?

25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene has a molecular weight of 877.04 g/mol, XLogP of 15.64, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-5,5,8,8-tetramethyl-18-(2-methylphenyl)-15-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.022,30.023,28]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(30),23(28),24,26-dodecaene is sourced from PubChem (CID 161182699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).