6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

C65H61BN4S — CID 177263656

About 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (PubChem CID 177263656) has the molecular formula C65H61BN4S and a molecular weight of 941.11 g/mol. Its IUPAC name is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

Molecular Properties

• Compound Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• PubChem CID: 177263656
• Molecular Formula: C65H61BN4S
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.47
• IUPAC Name: 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4S5)c4cc(-c5cccc6c5c5ccccc5n5c7ccccc7nc65)cc2c43)cc1
• InChI: InChI=1S/C65H61BN4S/c1-62(2,3)39-24-28-43(29-25-39)68-51-30-26-40(63(4,5)6)34-47(51)66-48-35-42(65(10,11)12)37-57-60(48)69(53-31-27-41(64(7,8)9)36-56(53)71-57)55-33-38(32-54(68)59(55)66)44-19-17-20-46-58(44)45-18-13-15-22-50(45)70-52-23-16-14-21-49(52)67-61(46)70/h13-37H,1-12H3
• InChIKey: NOJVOYMCWPZECM-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 23.78 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.11
LogP ≤ 5	16.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The IUPAC name of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene (CID 177263656) is 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene.

What is the SMILES notation for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The canonical SMILES for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4S5)c4cc(-c5cccc6c5c5ccccc5n5c7ccccc7nc65)cc2c43)cc1.

What is the InChIKey of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

The InChIKey is NOJVOYMCWPZECM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H61BN4S/c1-62(2,3)39-24-28-43(29-25-39)68-51-30-26-40(63(4,5)6)34-47(51)66-48-35-42(65(10,11)12)37-57-60(48)69(53-31-27-41(64(7,8)9)36-56(53)71-57)55-33-38(32-54(68)59(55)66)44-19-17-20-46-58(44)45-18-13-15-22-50(45)70-52-23-16-14-21-49(52)67-61(46)70/h13-37H,1-12H3.

What are the key properties of 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene?

6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene has a molecular weight of 941.11 g/mol, XLogP of 16.20, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,12,18-tritert-butyl-22-(4-tert-butylphenyl)-25-(14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8,10,12,15,17,19-decaen-6-yl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3(8),4,6,10(28),11,13,16(21),17,19,23(27),24-dodecaene is sourced from PubChem (CID 177263656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).