5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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

C41H43B2N — CID 153424946

About 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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

5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 153424946) has the molecular formula C41H43B2N and a molecular weight of 571.43 g/mol. Its IUPAC name is 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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: 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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: 153424946
• Molecular Formula: C41H43B2N
• Molecular Weight: 571.43 g/mol
• Exact Mass: 571.36
• IUPAC Name: 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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: Cc1ccc2c(c1)B(c1c(C)cc(C)c(C)c1C)c1cc(C)cc3c1N2c1ccc(C)cc1B3c1c(C)cc(C)c(C)c1C
• InChI: InChI=1S/C41H43B2N/c1-22-12-14-37-33(16-22)42(39-27(6)20-25(4)29(8)31(39)10)35-18-24(3)19-36-41(35)44(37)38-15-13-23(2)17-34(38)43(36)40-28(7)21-26(5)30(9)32(40)11/h12-21H,1-11H3
• InChIKey: ONEMTXNQZWJMHO-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.43
LogP ≤ 5	6.21
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 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 153424946) is 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 Cc1ccc2c(c1)B(c1c(C)cc(C)c(C)c1C)c1cc(C)cc3c1N2c1ccc(C)cc1B3c1c(C)cc(C)c(C)c1C.

What is the InChIKey of 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 ONEMTXNQZWJMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43B2N/c1-22-12-14-37-33(16-22)42(39-27(6)20-25(4)29(8)31(39)10)35-18-24(3)19-36-41(35)44(37)38-15-13-23(2)17-34(38)43(36)40-28(7)21-26(5)30(9)32(40)11/h12-21H,1-11H3.

What are the key properties of 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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?

5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 571.43 g/mol, XLogP of 6.21, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5,11,17-trimethyl-8,14-bis(2,3,4,6-tetramethylphenyl)-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 153424946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).