6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

C67H66BN4+ — CID 177264234

About 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene

6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (PubChem CID 177264234) has the molecular formula C67H66BN4+ and a molecular weight of 938.10 g/mol. Its IUPAC name is 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

Molecular Properties

• Compound Name: 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• PubChem CID: 177264234
• Molecular Formula: C67H66BN4+
• Molecular Weight: 938.10 g/mol
• Exact Mass: 937.54
• IUPAC Name: 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene
• SMILES: Cc1cccc2c3ccccc3n3c4cc(-c5cc6c7c(c5)-n5c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc(c85)B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)ccc4[n+](C)c3c12
• InChI: InChI=1S/C67H66BN4/c1-39-18-17-20-48-47-19-15-16-21-53(47)72-57-32-40(22-29-56(57)69(14)63(72)60(39)48)41-33-58-61-59(34-41)71-54-30-25-43(65(5,6)7)35-49(54)50-36-45(67(11,12)13)38-52(62(50)71)68(61)51-37-44(66(8,9)10)26-31-55(51)70(58)46-27-23-42(24-28-46)64(2,3)4/h15-38H,1-14H3/q+1
• InChIKey: VMPPMCFMKCDYOH-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 16.46 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.10
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The IUPAC name of 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene (CID 177264234) is 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene.

What is the SMILES notation for 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The canonical SMILES for 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is Cc1cccc2c3ccccc3n3c4cc(-c5cc6c7c(c5)-n5c8ccc(C(C)(C)C)cc8c8cc(C(C)(C)C)cc(c85)B7c5cc(C(C)(C)C)ccc5N6c5ccc(C(C)(C)C)cc5)ccc4[n+](C)c3c12.

What is the InChIKey of 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

The InChIKey is VMPPMCFMKCDYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H66BN4/c1-39-18-17-20-48-47-19-15-16-21-53(47)72-57-32-40(22-29-56(57)69(14)63(72)60(39)48)41-33-58-61-59(34-41)71-54-30-25-43(65(5,6)7)35-49(54)50-36-45(67(11,12)13)38-52(62(50)71)68(61)51-37-44(66(8,9)10)26-31-55(51)70(58)46-27-23-42(24-28-46)64(2,3)4/h15-38H,1-14H3/q+1.

What are the key properties of 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene?

6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene has a molecular weight of 938.10 g/mol, XLogP of 15.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11,17-tritert-butyl-21-(4-tert-butylphenyl)-24-(3,21-dimethyl-14-aza-21-azoniapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9(27),10,12,15(20),16,18,22,24-dodecaene is sourced from PubChem (CID 177264234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).