5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine

C67H55BN4O — CID 140965925

About 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine

5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine (PubChem CID 140965925) has the molecular formula C67H55BN4O and a molecular weight of 943.02 g/mol. Its IUPAC name is 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine.

Molecular Properties

• Compound Name: 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine
• PubChem CID: 140965925
• Molecular Formula: C67H55BN4O
• Molecular Weight: 943.02 g/mol
• Exact Mass: 942.45
• IUPAC Name: 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5O6)ccc2B4c2cc(C)ccc2N3c2ccc(C)cc2)cc1
• InChI: InChI=1S/C67H55BN4O/c1-44-21-28-50(29-22-44)69(51-30-23-45(2)24-31-51)55-42-62-66-63(43-55)72(49-17-11-8-12-18-49)61-41-54(34-36-58(61)68(66)59-39-47(4)27-37-60(59)71(62)52-32-25-46(3)26-33-52)70(48-15-9-7-10-16-48)53-35-38-65-57(40-53)67(5,6)56-19-13-14-20-64(56)73-65/h7-43H,1-6H3
• InChIKey: VEJJTOFZUYZOBK-UHFFFAOYSA-N
• XLogP: 16.37
• TPSA: 22.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	943.02
LogP ≤ 5	16.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine?

The IUPAC name of 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine (CID 140965925) is 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine.

What is the SMILES notation for 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine?

The canonical SMILES for 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccccc2)c2cc(N(c5ccccc5)c5ccc6c(c5)C(C)(C)c5ccccc5O6)ccc2B4c2cc(C)ccc2N3c2ccc(C)cc2)cc1.

What is the InChIKey of 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine?

The InChIKey is VEJJTOFZUYZOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H55BN4O/c1-44-21-28-50(29-22-44)69(51-30-23-45(2)24-31-51)55-42-62-66-63(43-55)72(49-17-11-8-12-18-49)61-41-54(34-36-58(61)68(66)59-39-47(4)27-37-60(59)71(62)52-32-25-46(3)26-33-52)70(48-15-9-7-10-16-48)53-35-38-65-57(40-53)67(5,6)56-19-13-14-20-64(56)73-65/h7-43H,1-6H3.

What are the key properties of 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine?

5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine has a molecular weight of 943.02 g/mol, XLogP of 16.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N-(9,9-dimethylxanthen-2-yl)-18-methyl-11-N,11-N,14-tris(4-methylphenyl)-5-N,8-diphenyl-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-nonaene-5,11-diamine is sourced from PubChem (CID 140965925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).