17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene

C57H49BN2O — CID 174121686

About 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene

17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene (PubChem CID 174121686) has the molecular formula C57H49BN2O and a molecular weight of 788.84 g/mol. Its IUPAC name is 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene.

Molecular Properties

• Compound Name: 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene
• PubChem CID: 174121686
• Molecular Formula: C57H49BN2O
• Molecular Weight: 788.84 g/mol
• Exact Mass: 788.39
• IUPAC Name: 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene
• SMILES: C=C1C=C(c2ccccc2)Oc2cc3c(cc21)B1c2c(ccc4c5cc6c(cc5n-3c24)C(C)(C)c2ccccc2-6)-c2cc(C(C)(C)C)ccc2N1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C57H49BN2O/c1-33-27-51(34-15-11-10-12-16-34)61-52-32-50-47(30-41(33)52)58-53-39(43-28-36(56(5,6)7)21-26-48(43)60(58)37-22-19-35(20-23-37)55(2,3)4)24-25-40-44-29-42-38-17-13-14-18-45(38)57(8,9)46(42)31-49(44)59(50)54(40)53/h10-32H,1H2,2-9H3
• InChIKey: PBNIVRYHJFUFHV-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.84
LogP ≤ 5	13.37
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 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene?

The IUPAC name of 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene (CID 174121686) is 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene.

What is the SMILES notation for 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene?

The canonical SMILES for 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene is C=C1C=C(c2ccccc2)Oc2cc3c(cc21)B1c2c(ccc4c5cc6c(cc5n-3c24)C(C)(C)c2ccccc2-6)-c2cc(C(C)(C)C)ccc2N1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene?

The InChIKey is PBNIVRYHJFUFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H49BN2O/c1-33-27-51(34-15-11-10-12-16-34)61-52-32-50-47(30-41(33)52)58-53-39(43-28-36(56(5,6)7)21-26-48(43)60(58)37-22-19-35(20-23-37)55(2,3)4)24-25-40-44-29-42-38-17-13-14-18-45(38)57(8,9)46(42)31-49(44)59(50)54(40)53/h10-32H,1H2,2-9H3.

What are the key properties of 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene?

17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene has a molecular weight of 788.84 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-13-(4-tert-butylphenyl)-33,33-dimethyl-8-methylidene-6-phenyl-5-oxa-1,13-diaza-12-boradecacyclo[18.16.2.02,11.04,9.012,38.014,19.023,37.024,36.026,34.027,32]octatriaconta-2,4(9),6,10,14(19),15,17,20(38),21,23(37),24,26(34),27,29,31,35-hexadecaene is sourced from PubChem (CID 174121686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).