12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene

C67H67BN2O — CID 174118756

About 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene

12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene (PubChem CID 174118756) has the molecular formula C67H67BN2O and a molecular weight of 927.10 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene
• PubChem CID: 174118756
• Molecular Formula: C67H67BN2O
• Molecular Weight: 927.10 g/mol
• Exact Mass: 926.53
• IUPAC Name: 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)oc5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)-c2ccccc2C7(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C67H67BN2O/c1-62(2,3)40-23-25-41(26-24-40)70-52-36-49-47(64(6,7)28-30-66(49,10)11)34-44(52)57-56-42-21-17-18-22-45(42)67(12,13)59(56)58-43-33-46-48(65(8,9)29-27-63(46,4)5)35-51(43)69-53-37-55-39(31-50(53)68(70)60(57)61(58)69)32-54(71-55)38-19-15-14-16-20-38/h14-26,31-37H,27-30H2,1-13H3
• InChIKey: CZIQFMIXSRIVBJ-UHFFFAOYSA-N
• XLogP: 16.74
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.10
LogP ≤ 5	16.74
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 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

The IUPAC name of 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene (CID 174118756) is 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5cc(-c6ccccc6)oc5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)-c2ccccc2C7(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

The InChIKey is CZIQFMIXSRIVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H67BN2O/c1-62(2,3)40-23-25-41(26-24-40)70-52-36-49-47(64(6,7)28-30-66(49,10)11)34-44(52)57-56-42-21-17-18-22-45(42)67(12,13)59(56)58-43-33-46-48(65(8,9)29-27-63(46,4)5)35-51(43)69-53-37-55-39(31-50(53)68(70)60(57)61(58)69)32-54(71-55)38-19-15-14-16-20-38/h14-26,31-37H,27-30H2,1-13H3.

What are the key properties of 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene has a molecular weight of 927.10 g/mol, XLogP of 16.74, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-16,16,19,19,31,31,37,37,40,40-decamethyl-6-phenyl-5-oxa-1,12-diaza-11-boradodecacyclo[21.20.2.02,10.04,8.011,45.013,22.015,20.024,32.025,30.033,44.034,43.036,41]pentatetraconta-2,4(8),6,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene is sourced from PubChem (CID 174118756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).