11-tert-butyl-5,17-dimethyl-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

C46H53B2N — CID 153425022

About 11-tert-butyl-5,17-dimethyl-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

11-tert-butyl-5,17-dimethyl-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 153425022) has the molecular formula C46H53B2N and a molecular weight of 641.56 g/mol. Its IUPAC name is 11-tert-butyl-5,17-dimethyl-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: 11-tert-butyl-5,17-dimethyl-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: 153425022
• Molecular Formula: C46H53B2N
• Molecular Weight: 641.56 g/mol
• Exact Mass: 641.44
• IUPAC Name: 11-tert-butyl-5,17-dimethyl-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: Cc1ccc2c(c1)B(c1c(C)c(C)c(C)c(C)c1C)c1cc(C(C)(C)C)cc3c1N2c1ccc(C)cc1B3c1c(C)c(C)c(C)c(C)c1C
• InChI: InChI=1S/C46H53B2N/c1-24-16-18-41-37(20-24)47(43-32(9)28(5)26(3)29(6)33(43)10)39-22-36(46(13,14)15)23-40-45(39)49(41)42-19-17-25(2)21-38(42)48(40)44-34(11)30(7)27(4)31(8)35(44)12/h16-23H,1-15H3
• InChIKey: JMFHLWRDPOXRBP-UHFFFAOYSA-N
• XLogP: 7.81
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.56
LogP ≤ 5	7.81
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 11-tert-butyl-5,17-dimethyl-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 11-tert-butyl-5,17-dimethyl-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 153425022) is 11-tert-butyl-5,17-dimethyl-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 11-tert-butyl-5,17-dimethyl-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 11-tert-butyl-5,17-dimethyl-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 Cc1ccc2c(c1)B(c1c(C)c(C)c(C)c(C)c1C)c1cc(C(C)(C)C)cc3c1N2c1ccc(C)cc1B3c1c(C)c(C)c(C)c(C)c1C.

What is the InChIKey of 11-tert-butyl-5,17-dimethyl-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 JMFHLWRDPOXRBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H53B2N/c1-24-16-18-41-37(20-24)47(43-32(9)28(5)26(3)29(6)33(43)10)39-22-36(46(13,14)15)23-40-45(39)49(41)42-19-17-25(2)21-38(42)48(40)44-34(11)30(7)27(4)31(8)35(44)12/h16-23H,1-15H3.

What are the key properties of 11-tert-butyl-5,17-dimethyl-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?

11-tert-butyl-5,17-dimethyl-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 641.56 g/mol, XLogP of 7.81, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-dimethyl-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 153425022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).