12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene

C64H61BN2O2 — CID 174119754

About 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene

12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene (PubChem CID 174119754) has the molecular formula C64H61BN2O2 and a molecular weight of 901.02 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene
• PubChem CID: 174119754
• Molecular Formula: C64H61BN2O2
• Molecular Weight: 901.02 g/mol
• Exact Mass: 900.48
• IUPAC Name: 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5occ(-c6ccccc6)c5cc4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C64H61BN2O2/c1-60(2,3)37-21-23-38(24-22-37)67-50-33-47-45(62(6,7)26-28-64(47,10)11)30-42(50)54-55-39-19-15-16-20-52(39)69-59(55)56-41-29-44-46(63(8,9)27-25-61(44,4)5)32-49(41)66-51-31-40-43(36-17-13-12-14-18-36)35-68-53(40)34-48(51)65(67)57(54)58(56)66/h12-24,29-35H,25-28H2,1-11H3
• InChIKey: XAOSVGFLFDNEQH-UHFFFAOYSA-N
• XLogP: 16.33
• TPSA: 34.45 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.02
LogP ≤ 5	16.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

The IUPAC name of 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene (CID 174119754) is 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(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)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5occ(-c6ccccc6)c5cc4-n4c5cc6c(cc5c5c7oc8ccccc8c7c(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

The InChIKey is XAOSVGFLFDNEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H61BN2O2/c1-60(2,3)37-21-23-38(24-22-37)67-50-33-47-45(62(6,7)26-28-64(47,10)11)30-42(50)54-55-39-19-15-16-20-52(39)69-59(55)56-41-29-44-46(63(8,9)27-25-61(44,4)5)32-49(41)66-51-31-40-43(36-17-13-12-14-18-36)35-68-53(40)34-48(51)65(67)57(54)58(56)66/h12-24,29-35H,25-28H2,1-11H3.

What are the key properties of 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene?

12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene has a molecular weight of 901.02 g/mol, XLogP of 16.33, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-tert-butylphenyl)-16,16,19,19,37,37,40,40-octamethyl-5-phenyl-7,31-dioxa-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),5,9,13,15(20),21,23(45),24(32),25,27,29,33(44),34,36(41),42-hexadecaene is sourced from PubChem (CID 174119754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).