4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine

C96H84B2N6 — CID 164953753

About 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine

4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine (PubChem CID 164953753) has the molecular formula C96H84B2N6 and a molecular weight of 1351.44 g/mol. Its IUPAC name is 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine.

Molecular Properties

• Compound Name: 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine
• PubChem CID: 164953753
• Molecular Formula: C96H84B2N6
• Molecular Weight: 1351.44 g/mol
• Exact Mass: 1350.74
• IUPAC Name: 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2cc(C)ccc2N3c2ccc(C)cc2)cc1.[2H]c1c([2H])c(N(c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2cc(C)ccc2N3c2ccc(C)cc2)c2c([2H])c([2H])c(C)c([2H])c2[2H])c([2H])c([2H])c1C
• InChI: InChI=1S/2C48H42BN3/c2*1-31-7-17-37(18-8-31)50(38-19-9-32(2)10-20-38)41-29-46-48-47(30-41)52(40-23-13-34(4)14-24-40)45-26-16-36(6)28-43(45)49(48)42-27-35(5)15-25-44(42)51(46)39-21-11-33(3)12-22-39/h2*7-30H,1-6H3/i7D,8D,9D,10D,17D,18D,19D,20D
• InChIKey: AWPYMCYVRXALTE-LZJPLHKASA-N
• XLogP: 22.18
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1351.44
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine?

The IUPAC name of 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine (CID 164953753) is 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine.

What is the SMILES notation for 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine?

The canonical SMILES for 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2cc(C)ccc2N3c2ccc(C)cc2)cc1.[2H]c1c([2H])c(N(c2cc3c4c(c2)N(c2ccc(C)cc2)c2ccc(C)cc2B4c2cc(C)ccc2N3c2ccc(C)cc2)c2c([2H])c([2H])c(C)c([2H])c2[2H])c([2H])c([2H])c1C.

What is the InChIKey of 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine?

The InChIKey is AWPYMCYVRXALTE-LZJPLHKASA-N. The full InChI is InChI=1S/2C48H42BN3/c2*1-31-7-17-37(18-8-31)50(38-19-9-32(2)10-20-38)41-29-46-48-47(30-41)52(40-23-13-34(4)14-24-40)45-26-16-36(6)28-43(45)49(48)42-27-35(5)15-25-44(42)51(46)39-21-11-33(3)12-22-39/h2*7-30H,1-6H3/i7D,8D,9D,10D,17D,18D,19D,20D;.

What are the key properties of 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine?

4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine has a molecular weight of 1351.44 g/mol, XLogP of 22.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-dimethyl-8,14-bis(4-methylphenyl)-N,N-bis(2,3,5,6-tetradeuterio-4-methylphenyl)-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-11-amine;4,18-dimethyl-N,N,8,14-tetrakis(4-methylphenyl)-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-11-amine is sourced from PubChem (CID 164953753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).