10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine

C51H40BN3O — CID 144879208

About 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine

10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine (PubChem CID 144879208) has the molecular formula C51H40BN3O and a molecular weight of 721.71 g/mol. Its IUPAC name is 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine.

Molecular Properties

• Compound Name: 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine
• PubChem CID: 144879208
• Molecular Formula: C51H40BN3O
• Molecular Weight: 721.71 g/mol
• Exact Mass: 721.33
• IUPAC Name: 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1
• InChI: InChI=1S/C51H40BN3O/c1-35-19-24-41(25-20-35)54(42-26-21-36(2)22-27-42)44-29-31-46-49(34-44)56-51-37(3)23-32-47-50(51)52(46)45-30-28-43(33-48(45)55(47)40-17-11-6-12-18-40)53(38-13-7-4-8-14-38)39-15-9-5-10-16-39/h4-34H,1-3H3
• InChIKey: ASHAJZBJDFMLSO-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.71
LogP ≤ 5	11.96
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 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The IUPAC name of 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine (CID 144879208) is 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine.

What is the SMILES notation for 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The canonical SMILES for 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine is Cc1ccc(N(c2ccc(C)cc2)c2ccc3c(c2)Oc2c(C)ccc4c2B3c2ccc(N(c3ccccc3)c3ccccc3)cc2N4c2ccccc2)cc1.

What is the InChIKey of 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

The InChIKey is ASHAJZBJDFMLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40BN3O/c1-35-19-24-41(25-20-35)54(42-26-21-36(2)22-27-42)44-29-31-46-49(34-44)56-51-37(3)23-32-47-50(51)52(46)45-30-28-43(33-48(45)55(47)40-17-11-6-12-18-40)53(38-13-7-4-8-14-38)39-15-9-5-10-16-39/h4-34H,1-3H3.

What are the key properties of 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine?

10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine has a molecular weight of 721.71 g/mol, XLogP of 11.96, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 10-methyl-5-N,5-N-bis(4-methylphenyl)-17-N,17-N,14-triphenyl-8-oxa-14-aza-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-5,17-diamine is sourced from PubChem (CID 144879208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).