5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene

C58H42B2N2 — CID 177077970

About 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene

5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene (PubChem CID 177077970) has the molecular formula C58H42B2N2 and a molecular weight of 788.61 g/mol. Its IUPAC name is 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene.

Molecular Properties

• Compound Name: 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene
• PubChem CID: 177077970
• Molecular Formula: C58H42B2N2
• Molecular Weight: 788.61 g/mol
• Exact Mass: 788.35
• IUPAC Name: 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1B1c2cc3c(cc2-c2cccc4c5ccccc5n1c24)B(c1c(C)cc(-c2ccccc2)cc1C)n1c2ccccc2c2cccc-3c21
• InChI: InChI=1S/C58H42B2N2/c1-35-29-41(39-17-7-5-8-18-39)30-36(2)55(35)59-51-33-50-48-26-16-24-46-44-22-12-14-28-54(44)62(58(46)48)60(56-37(3)31-42(32-38(56)4)40-19-9-6-10-20-40)52(50)34-49(51)47-25-15-23-45-43-21-11-13-27-53(43)61(59)57(45)47/h5-34H,1-4H3
• InChIKey: MLDQZEOSQXCIIT-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.61
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene?

The IUPAC name of 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene (CID 177077970) is 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene.

What is the SMILES notation for 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene?

The canonical SMILES for 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene is Cc1cc(-c2ccccc2)cc(C)c1B1c2cc3c(cc2-c2cccc4c5ccccc5n1c24)B(c1c(C)cc(-c2ccccc2)cc1C)n1c2ccccc2c2cccc-3c21.

What is the InChIKey of 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene?

The InChIKey is MLDQZEOSQXCIIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42B2N2/c1-35-29-41(39-17-7-5-8-18-39)30-36(2)55(35)59-51-33-50-48-26-16-24-46-44-22-12-14-28-54(44)62(58(46)48)60(56-37(3)31-42(32-38(56)4)40-19-9-6-10-20-40)52(50)34-49(51)47-25-15-23-45-43-21-11-13-27-53(43)61(59)57(45)47/h5-34H,1-4H3.

What are the key properties of 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene?

5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene has a molecular weight of 788.61 g/mol, XLogP of 11.74, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,21-bis(2,6-dimethyl-4-phenylphenyl)-6,22-diaza-5,21-diboranonacyclo[20.10.1.16,13.02,20.04,18.07,12.023,28.029,33.017,34]tetratriaconta-1(32),2(20),3,7,9,11,13(34),14,16,18,23,25,27,29(33),30-pentadecaene is sourced from PubChem (CID 177077970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).