N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine

C54H46BN3 — CID 164770141

About N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine

N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine (PubChem CID 164770141) has the molecular formula C54H46BN3 and a molecular weight of 747.80 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine
• PubChem CID: 164770141
• Molecular Formula: C54H46BN3
• Molecular Weight: 747.80 g/mol
• Exact Mass: 747.38
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)cc5cccc(c52)B4c2cccc4cc(-c5ccccc5)n-3c24)cc1
• InChI: InChI=1S/C54H46BN3/c1-53(2,3)39-23-27-41(28-24-39)56(42-29-25-40(26-30-42)54(4,5)6)43-33-48-50-49(34-43)58-47(36-17-11-8-12-18-36)32-38-20-14-22-45(52(38)58)55(50)44-21-13-19-37-31-46(57(48)51(37)44)35-15-9-7-10-16-35/h7-34H,1-6H3
• InChIKey: OWWYIABSFGQKFP-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.80
LogP ≤ 5	12.12
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 N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine (CID 164770141) is N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2cc3c4c(c2)-n2c(-c5ccccc5)cc5cccc(c52)B4c2cccc4cc(-c5ccccc5)n-3c24)cc1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine?

The InChIKey is OWWYIABSFGQKFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46BN3/c1-53(2,3)39-23-27-41(28-24-39)56(42-29-25-40(26-30-42)54(4,5)6)43-33-48-50-49(34-43)58-47(36-17-11-8-12-18-36)32-38-20-14-22-45(52(38)58)55(50)44-21-13-19-37-31-46(57(48)51(37)44)35-15-9-7-10-16-35/h7-34H,1-6H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine?

N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine has a molecular weight of 747.80 g/mol, XLogP of 12.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-8,16-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)-undecaen-12-amine is sourced from PubChem (CID 164770141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).