5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C56H63B2N3 — CID 153424602

About 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 153424602) has the molecular formula C56H63B2N3 and a molecular weight of 799.76 g/mol. Its IUPAC name is 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 153424602
• Molecular Formula: C56H63B2N3
• Molecular Weight: 799.76 g/mol
• Exact Mass: 799.52
• IUPAC Name: 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC1=NC(C)(C)C(C)(C)N1c1ccc(-c2cc3c4c(c2)B(c2c(C)c(C)c(C)c(C)c2C)c2cc(C)ccc2N4c2ccc(C)cc2B3c2c(C)c(C)c(C)c(C)c2C)cc1
• InChI: InChI=1S/C56H63B2N3/c1-30-18-24-50-46(26-30)57(52-38(9)34(5)32(3)35(6)39(52)10)48-28-44(43-20-22-45(23-21-43)61-42(13)59-55(14,15)56(61,16)17)29-49-54(48)60(50)51-25-19-31(2)27-47(51)58(49)53-40(11)36(7)33(4)37(8)41(53)12/h18-29H,1-17H3
• InChIKey: VKXQLPUURXXVRO-UHFFFAOYSA-N
• XLogP: 9.98
• TPSA: 18.84 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	799.76
LogP ≤ 5	9.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 153424602) is 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is CC1=NC(C)(C)C(C)(C)N1c1ccc(-c2cc3c4c(c2)B(c2c(C)c(C)c(C)c(C)c2C)c2cc(C)ccc2N4c2ccc(C)cc2B3c2c(C)c(C)c(C)c(C)c2C)cc1.

What is the InChIKey of 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is VKXQLPUURXXVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H63B2N3/c1-30-18-24-50-46(26-30)57(52-38(9)34(5)32(3)35(6)39(52)10)48-28-44(43-20-22-45(23-21-43)61-42(13)59-55(14,15)56(61,16)17)29-49-54(48)60(50)51-25-19-31(2)27-47(51)58(49)53-40(11)36(7)33(4)37(8)41(53)12/h18-29H,1-17H3.

What are the key properties of 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 799.76 g/mol, XLogP of 9.98, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,17-dimethyl-11-[4-(2,4,4,5,5-pentamethylimidazol-1-yl)phenyl]-8,14-bis(2,3,4,5,6-pentamethylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 153424602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).