3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

C64H54BN3 — CID 166014965

About 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine

3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (PubChem CID 166014965) has the molecular formula C64H54BN3 and a molecular weight of 875.97 g/mol. Its IUPAC name is 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

Molecular Properties

• Compound Name: 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• PubChem CID: 166014965
• Molecular Formula: C64H54BN3
• Molecular Weight: 875.97 g/mol
• Exact Mass: 875.44
• IUPAC Name: 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine
• SMILES: Cc1ccccc1N(c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4C4(C)CCCCC14C)B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1)c1ccccc1C
• InChI: InChI=1S/C64H54BN3/c1-43-21-14-16-31-56(43)67(57-32-17-15-22-44(57)2)52-41-59-61-60(42-52)68-62-53(63(3)35-18-19-36-64(63,68)4)38-50(47-27-12-7-13-28-47)39-55(62)65(61)54-34-33-49(46-25-10-6-11-26-46)40-58(54)66(59)51-30-20-29-48(37-51)45-23-8-5-9-24-45/h5-17,20-34,37-42H,18-19,35-36H2,1-4H3
• InChIKey: UBCZJMSQXYVNBA-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 9.72 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.97
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The IUPAC name of 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine (CID 166014965) is 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine.

What is the SMILES notation for 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The canonical SMILES for 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is Cc1ccccc1N(c1cc2c3c(c1)N1c4c(cc(-c5ccccc5)cc4C4(C)CCCCC14C)B3c1ccc(-c3ccccc3)cc1N2c1cccc(-c2ccccc2)c1)c1ccccc1C.

What is the InChIKey of 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

The InChIKey is UBCZJMSQXYVNBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H54BN3/c1-43-21-14-16-31-56(43)67(57-32-17-15-22-44(57)2)52-41-59-61-60(42-52)68-62-53(63(3)35-18-19-36-64(63,68)4)38-50(47-27-12-7-13-28-47)39-55(62)65(61)54-34-33-49(46-25-10-6-11-26-46)40-58(54)66(59)51-30-20-29-48(37-51)45-23-8-5-9-24-45/h5-17,20-34,37-42H,18-19,35-36H2,1-4H3.

What are the key properties of 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine?

3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine has a molecular weight of 875.97 g/mol, XLogP of 15.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dimethyl-N,N-bis(2-methylphenyl)-11,18-diphenyl-21-(3-phenylphenyl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9(27),10,12,15(20),16,18,22(26),23-nonaen-24-amine is sourced from PubChem (CID 166014965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).