5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine

C68H60BN5 — CID 170936514

About 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine

5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine (PubChem CID 170936514) has the molecular formula C68H60BN5 and a molecular weight of 958.07 g/mol. Its IUPAC name is 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine.

Molecular Properties

• Compound Name: 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
• PubChem CID: 170936514
• Molecular Formula: C68H60BN5
• Molecular Weight: 958.07 g/mol
• Exact Mass: 957.49
• IUPAC Name: 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine
• SMILES: CCc1ccc(N(c2ccc(CC)cc2)c2ccc3c4c2cc(C)n4-c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccc(N(c3ccc(CC)cc3)c3ccc(CC)cc3)c3cc(C)n-4c23)cc1
• InChI: InChI=1S/C68H60BN5/c1-7-47-21-29-53(30-22-47)73(54-31-23-48(8-2)24-32-54)62-39-37-60-67-58(62)41-45(5)70(67)64-43-57(72(51-17-13-11-14-18-51)52-19-15-12-16-20-52)44-65-66(64)69(60)61-38-40-63(59-42-46(6)71(65)68(59)61)74(55-33-25-49(9-3)26-34-55)56-35-27-50(10-4)28-36-56/h11-44H,7-10H2,1-6H3
• InChIKey: CQKBCDKCBMKXGF-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 19.58 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.07
LogP ≤ 5	15.99
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,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The IUPAC name of 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine (CID 170936514) is 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine.

What is the SMILES notation for 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The canonical SMILES for 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine is CCc1ccc(N(c2ccc(CC)cc2)c2ccc3c4c2cc(C)n4-c2cc(N(c4ccccc4)c4ccccc4)cc4c2B3c2ccc(N(c3ccc(CC)cc3)c3ccc(CC)cc3)c3cc(C)n-4c23)cc1.

What is the InChIKey of 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

The InChIKey is CQKBCDKCBMKXGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60BN5/c1-7-47-21-29-53(30-22-47)73(54-31-23-48(8-2)24-32-54)62-39-37-60-67-58(62)41-45(5)70(67)64-43-57(72(51-17-13-11-14-18-51)52-19-15-12-16-20-52)44-65-66(64)69(60)61-38-40-63(59-42-46(6)71(65)68(59)61)74(55-33-25-49(9-3)26-34-55)56-35-27-50(10-4)28-36-56/h11-44H,7-10H2,1-6H3.

What are the key properties of 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine?

5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine has a molecular weight of 958.07 g/mol, XLogP of 15.99, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-N,5-N,19-N,19-N-tetrakis(4-ethylphenyl)-8,16-dimethyl-12-N,12-N-diphenyl-9,15-diaza-1-boraheptacyclo[12.8.1.12,6.115,18.010,23.09,25.022,24]pentacosa-2(25),3,5,7,10,12,14(23),16,18,20,22(24)-undecaene-5,12,19-triamine is sourced from PubChem (CID 170936514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).