35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene

C62H60BN3O — CID 174119264

About 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene

35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene (PubChem CID 174119264) has the molecular formula C62H60BN3O and a molecular weight of 873.99 g/mol. Its IUPAC name is 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene.

Molecular Properties

• Compound Name: 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene
• PubChem CID: 174119264
• Molecular Formula: C62H60BN3O
• Molecular Weight: 873.99 g/mol
• Exact Mass: 873.48
• IUPAC Name: 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)oc5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc(C(C)(C)C)ccc32)C(C)(C)c2ccccc2-7)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C62H60BN3O/c1-58(2,3)36-22-25-38(26-23-36)66-47-27-24-37(59(4,5)6)30-40(47)53-54-51(39-20-16-17-21-42(39)62(54,11)12)52-41-31-43-44(61(9,10)29-28-60(43,7)8)32-48(41)65-49-34-50-46(33-45(49)63(66)55(53)56(52)65)64-57(67-50)35-18-14-13-15-19-35/h13-27,30-34H,28-29H2,1-12H3
• InChIKey: CUPOFCADRQONMZ-UHFFFAOYSA-N
• XLogP: 15.08
• TPSA: 34.20 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.99
LogP ≤ 5	15.08
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 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene?

The IUPAC name of 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene (CID 174119264) is 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene.

What is the SMILES notation for 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene?

The canonical SMILES for 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5nc(-c6ccccc6)oc5cc4-n4c5cc6c(cc5c5c7c(c(c3c54)-c3cc(C(C)(C)C)ccc32)C(C)(C)c2ccccc2-7)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene?

The InChIKey is CUPOFCADRQONMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H60BN3O/c1-58(2,3)36-22-25-38(26-23-36)66-47-27-24-37(59(4,5)6)30-40(47)53-54-51(39-20-16-17-21-42(39)62(54,11)12)52-41-31-43-44(61(9,10)29-28-60(43,7)8)32-48(41)65-49-34-50-46(33-45(49)63(66)55(53)56(52)65)64-57(67-50)35-18-14-13-15-19-35/h13-27,30-34H,28-29H2,1-12H3.

What are the key properties of 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene?

35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene has a molecular weight of 873.99 g/mol, XLogP of 15.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-39-(4-tert-butylphenyl)-15,15,18,18,30,30-hexamethyl-6-phenyl-7-oxa-5,11,39-triaza-1-boraundecacyclo[20.17.2.02,10.04,8.011,41.012,21.014,19.023,31.024,29.032,40.033,38]hentetraconta-2,4(8),5,9,12,14(19),20,22(41),23(31),24,26,28,32(40),33(38),34,36-hexadecaene is sourced from PubChem (CID 174119264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).