23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine

C64H46BN3 — CID 174115359

About 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine

23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine (PubChem CID 174115359) has the molecular formula C64H46BN3 and a molecular weight of 867.91 g/mol. Its IUPAC name is 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine.

Molecular Properties

• Compound Name: 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine
• PubChem CID: 174115359
• Molecular Formula: C64H46BN3
• Molecular Weight: 867.91 g/mol
• Exact Mass: 867.38
• IUPAC Name: 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine
• SMILES: Cc1ccc(N2B3c4cc5c(cc4-n4c6ccccc6c6c(-c7ccccc7-c7ccccc7)cc(c3c64)-c3ccc(N(c4ccccc4)c4ccccc4)cc32)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C64H46BN3/c1-41-31-33-45(34-32-41)68-59-37-46(66(43-21-9-5-10-22-43)44-23-11-6-12-24-44)35-36-50(59)54-38-53(48-26-14-13-25-47(48)42-19-7-4-8-20-42)61-51-28-16-18-30-58(51)67-60-39-52-49-27-15-17-29-55(49)64(2,3)56(52)40-57(60)65(68)62(54)63(61)67/h4-40H,1-3H3
• InChIKey: XMMLFQXSUYTBFV-UHFFFAOYSA-N
• XLogP: 15.44
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	867.91
LogP ≤ 5	15.44
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 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine?

The IUPAC name of 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine (CID 174115359) is 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine.

What is the SMILES notation for 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine?

The canonical SMILES for 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine is Cc1ccc(N2B3c4cc5c(cc4-n4c6ccccc6c6c(-c7ccccc7-c7ccccc7)cc(c3c64)-c3ccc(N(c4ccccc4)c4ccccc4)cc32)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine?

The InChIKey is XMMLFQXSUYTBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46BN3/c1-41-31-33-45(34-32-41)68-59-37-46(66(43-21-9-5-10-22-43)44-23-11-6-12-24-44)35-36-50(59)54-38-53(48-26-14-13-25-47(48)42-19-7-4-8-20-42)61-51-28-16-18-30-58(51)67-60-39-52-49-27-15-17-29-55(49)64(2,3)56(52)40-57(60)65(68)62(54)63(61)67/h4-40H,1-3H3.

What are the key properties of 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine?

23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine has a molecular weight of 867.91 g/mol, XLogP of 15.44, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine is sourced from PubChem (CID 174115359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).