12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene

C56H47BN2OS — CID 174123205

About 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene

12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene (PubChem CID 174123205) has the molecular formula C56H47BN2OS and a molecular weight of 806.88 g/mol. Its IUPAC name is 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene.

Molecular Properties

• Compound Name: 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene
• PubChem CID: 174123205
• Molecular Formula: C56H47BN2OS
• Molecular Weight: 806.88 g/mol
• Exact Mass: 806.35
• IUPAC Name: 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5occ(-c6ccccc6)c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)sc2ccccc26)cc1
• InChI: InChI=1S/C56H47BN2OS/c1-54(2,3)33-17-19-34(20-18-33)59-47-29-44-43(55(4,5)23-24-56(44,6)7)25-38(47)36-21-22-37-39-28-51-41(35-15-11-12-16-50(35)61-51)27-46(39)58-48-26-40-42(32-13-9-8-10-14-32)31-60-49(40)30-45(48)57(59)52(36)53(37)58/h8-22,25-31H,23-24H2,1-7H3
• InChIKey: KRITVAHVKGTQTF-UHFFFAOYSA-N
• XLogP: 14.45
• TPSA: 21.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.88
LogP ≤ 5	14.45
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-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene?

The IUPAC name of 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene (CID 174123205) is 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene.

What is the SMILES notation for 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene?

The canonical SMILES for 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene is CC(C)(C)c1ccc(N2B3c4cc5occ(-c6ccccc6)c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)C(C)(C)CCC4(C)C)sc2ccccc26)cc1.

What is the InChIKey of 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene?

The InChIKey is KRITVAHVKGTQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2OS/c1-54(2,3)33-17-19-34(20-18-33)59-47-29-44-43(55(4,5)23-24-56(44,6)7)25-38(47)36-21-22-37-39-28-51-41(35-15-11-12-16-50(35)61-51)27-46(39)58-48-26-40-42(32-13-9-8-10-14-32)31-60-49(40)30-45(48)57(59)52(36)53(37)58/h8-22,25-31H,23-24H2,1-7H3.

What are the key properties of 12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene?

12-(4-tert-butylphenyl)-16,16,19,19-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene has a molecular weight of 806.88 g/mol, XLogP of 14.45, 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-tetramethyl-5-phenyl-7-oxa-30-thia-1,12-diaza-11-boraundecacyclo[21.16.2.02,10.04,8.011,41.013,22.015,20.026,40.027,39.029,37.031,36]hentetraconta-2,4(8),5,9,13,15(20),21,23(41),24,26(40),27(39),28,31,33,35,37-hexadecaene is sourced from PubChem (CID 174123205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).