N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

C59H46BN3O — CID 140927453

About N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine

N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (PubChem CID 140927453) has the molecular formula C59H46BN3O and a molecular weight of 823.85 g/mol. Its IUPAC name is N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• PubChem CID: 140927453
• Molecular Formula: C59H46BN3O
• Molecular Weight: 823.85 g/mol
• Exact Mass: 823.37
• IUPAC Name: N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine
• SMILES: Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5O6)cc4N(c4ccc(-c5ccccc5)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C59H46BN3O/c1-39-22-27-44(28-23-39)62-52-34-24-40(2)36-51(52)60-50-33-31-47(38-55(50)63(54-20-13-19-53(62)58(54)60)45-29-25-42(26-30-45)41-14-7-5-8-15-41)61(43-16-9-6-10-17-43)46-32-35-57-49(37-46)59(3,4)48-18-11-12-21-56(48)64-57/h5-38H,1-4H3
• InChIKey: NMSDMRWXNZREMU-UHFFFAOYSA-N
• XLogP: 13.95
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.85
LogP ≤ 5	13.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The IUPAC name of N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine (CID 140927453) is N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine.

What is the SMILES notation for N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The canonical SMILES for N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is Cc1ccc(N2c3ccc(C)cc3B3c4ccc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5O6)cc4N(c4ccc(-c5ccccc5)cc4)c4cccc2c43)cc1.

What is the InChIKey of N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

The InChIKey is NMSDMRWXNZREMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H46BN3O/c1-39-22-27-44(28-23-39)62-52-34-24-40(2)36-51(52)60-50-33-31-47(38-55(50)63(54-20-13-19-53(62)58(54)60)45-29-25-42(26-30-45)41-14-7-5-8-15-41)61(43-16-9-6-10-17-43)46-32-35-57-49(37-46)59(3,4)48-18-11-12-21-56(48)64-57/h5-38H,1-4H3.

What are the key properties of N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine?

N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine has a molecular weight of 823.85 g/mol, XLogP of 13.95, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylxanthen-2-yl)-18-methyl-14-(4-methylphenyl)-N-phenyl-8-(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaen-5-amine is sourced from PubChem (CID 140927453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).