22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene

C69H68B2N2O2 — CID 174139630

About 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene

22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene (PubChem CID 174139630) has the molecular formula C69H68B2N2O2 and a molecular weight of 978.94 g/mol. Its IUPAC name is 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene.

Molecular Properties

• Compound Name: 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
• PubChem CID: 174139630
• Molecular Formula: C69H68B2N2O2
• Molecular Weight: 978.94 g/mol
• Exact Mass: 978.55
• IUPAC Name: 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
• SMILES: CC(C)c1ccc2c(c1)c1cc(C(C)C)cc3c1n2B1c2ccc(C(C)(C)C)cc2Oc2cc(C(C)(C)CCC(C)c4cc5c6c(c4)c4ccccc4n6B4c6ccccc6Oc6cc(C(C)(C)C)cc-5c64)cc-3c21
• InChI: InChI=1S/C69H68B2N2O2/c1-38(2)41-22-25-58-48(28-41)52-29-42(39(3)4)30-53-50-34-46(37-62-64(50)71(73(58)66(52)53)56-24-23-44(67(6,7)8)35-60(56)75-62)69(12,13)27-26-40(5)43-31-51-47-18-14-16-20-57(47)72-65(51)54(32-43)49-33-45(68(9,10)11)36-61-63(49)70(72)55-19-15-17-21-59(55)74-61/h14-25,28-40H,26-27H2,1-13H3
• InChIKey: JXZLYCJIPKNVCU-UHFFFAOYSA-N
• XLogP: 16.09
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.94
LogP ≤ 5	16.09
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 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?

The IUPAC name of 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene (CID 174139630) is 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene.

What is the SMILES notation for 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?

The canonical SMILES for 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene is CC(C)c1ccc2c(c1)c1cc(C(C)C)cc3c1n2B1c2ccc(C(C)(C)C)cc2Oc2cc(C(C)(C)CCC(C)c4cc5c6c(c4)c4ccccc4n6B4c6ccccc6Oc6cc(C(C)(C)C)cc-5c64)cc-3c21.

What is the InChIKey of 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?

The InChIKey is JXZLYCJIPKNVCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H68B2N2O2/c1-38(2)41-22-25-58-48(28-41)52-29-42(39(3)4)30-53-50-34-46(37-62-64(50)71(73(58)66(52)53)56-24-23-44(67(6,7)8)35-60(56)75-62)69(12,13)27-26-40(5)43-31-51-47-18-14-16-20-57(47)72-65(51)54(32-43)49-33-45(68(9,10)11)36-61-63(49)70(72)55-19-15-17-21-59(55)74-61/h14-25,28-40H,26-27H2,1-13H3.

What are the key properties of 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene?

22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene has a molecular weight of 978.94 g/mol, XLogP of 16.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-tert-butyl-16-[5-(16-tert-butyl-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaen-11-yl)-2-methylhexan-2-yl]-6,11-di(propan-2-yl)-19-oxa-2-aza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3(8),4,6,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene is sourced from PubChem (CID 174139630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).