22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene

C68H59B2N — CID 174064692

About 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene

22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene (PubChem CID 174064692) has the molecular formula C68H59B2N and a molecular weight of 911.85 g/mol. Its IUPAC name is 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene.

Molecular Properties

• Compound Name: 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene
• PubChem CID: 174064692
• Molecular Formula: C68H59B2N
• Molecular Weight: 911.85 g/mol
• Exact Mass: 911.48
• IUPAC Name: 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene
• SMILES: Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B4c5cc(cc2c53)-c2cccc3c2C2(c5ccccc5-c5cc(ccc52)-c2cc(C)cc(C)c24)c2ccccc2-3)c(C)c1
• InChI: InChI=1S/C68H59B2N/c1-38-29-40(3)63(41(4)30-38)69-56-36-45(66(6,7)8)24-27-60(56)71-61-28-25-46(67(9,10)11)37-57(61)70-59-35-44(34-58(69)65(59)71)47-19-16-20-50-48-17-12-14-21-53(48)68(62(47)50)54-22-15-13-18-49(54)52-33-43(23-26-55(52)68)51-32-39(2)31-42(5)64(51)70/h12-37H,1-11H3
• InChIKey: XDJMSIBZEIAEHR-UHFFFAOYSA-N
• XLogP: 12.94
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 1
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.85
LogP ≤ 5	12.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene?

The IUPAC name of 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene (CID 174064692) is 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene.

What is the SMILES notation for 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene?

The canonical SMILES for 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene is Cc1cc(C)c(B2c3cc(C(C)(C)C)ccc3N3c4ccc(C(C)(C)C)cc4B4c5cc(cc2c53)-c2cccc3c2C2(c5ccccc5-c5cc(ccc52)-c2cc(C)cc(C)c24)c2ccccc2-3)c(C)c1.

What is the InChIKey of 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene?

The InChIKey is XDJMSIBZEIAEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H59B2N/c1-38-29-40(3)63(41(4)30-38)69-56-36-45(66(6,7)8)24-27-60(56)71-61-28-25-46(67(9,10)11)37-57(61)70-59-35-44(34-58(69)65(59)71)47-19-16-20-50-48-17-12-14-21-53(48)68(62(47)50)54-22-15-13-18-49(54)52-33-43(23-26-55(52)68)51-32-39(2)31-42(5)64(51)70/h12-37H,1-11H3.

What are the key properties of 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene?

22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene has a molecular weight of 911.85 g/mol, XLogP of 12.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 22,30-ditert-butyl-15,17-dimethyl-33-(2,4,6-trimethylphenyl)-26-aza-19,33-diboratridecacyclo[37.10.1.18,12.134,38.01,9.02,7.013,18.019,36.020,25.026,35.027,32.043,50.044,49]dopentaconta-2,4,6,8,10,12(52),13,15,17,20(25),21,23,27(32),28,30,34(51),35,37,39,41,43(50),44,46,48-tetracosaene is sourced from PubChem (CID 174064692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).