25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine

C68H72BN3O — CID 171449106

About 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine (PubChem CID 171449106) has the molecular formula C68H72BN3O and a molecular weight of 958.16 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
• PubChem CID: 171449106
• Molecular Formula: C68H72BN3O
• Molecular Weight: 958.16 g/mol
• Exact Mass: 957.58
• IUPAC Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1
• InChI: InChI=1S/C68H72BN3O/c1-64(2,3)43-23-32-48(33-24-43)70(49-34-25-44(26-35-49)65(4,5)6)58-42-54-62(63-60(58)52-19-16-17-22-59(52)73-63)72(51-38-29-46(30-39-51)67(10,11)12)57-21-18-20-56-61(57)69(54)53-41-47(68(13,14)15)31-40-55(53)71(56)50-36-27-45(28-37-50)66(7,8)9/h16-42H,1-15H3
• InChIKey: BBFDNZVSKPSITK-UHFFFAOYSA-N
• XLogP: 17.63
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.16
LogP ≤ 5	17.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

The IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine (CID 171449106) is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

The canonical SMILES for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc(N(c5ccc(C(C)(C)C)cc5)c5ccc(C(C)(C)C)cc5)c5c(oc6ccccc65)c4N(c4ccc(C(C)(C)C)cc4)c4cccc2c43)cc1.

What is the InChIKey of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

The InChIKey is BBFDNZVSKPSITK-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72BN3O/c1-64(2,3)43-23-32-48(33-24-43)70(49-34-25-44(26-35-49)65(4,5)6)58-42-54-62(63-60(58)52-19-16-17-22-59(52)73-63)72(51-38-29-46(30-39-51)67(10,11)12)57-21-18-20-56-61(57)69(54)53-41-47(68(13,14)15)31-40-55(53)71(56)50-36-27-45(28-37-50)66(7,8)9/h16-42H,1-15H3.

What are the key properties of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine?

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine has a molecular weight of 958.16 g/mol, XLogP of 17.63, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-12-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.05,13.06,11.020,28.022,27]octacosa-2,4,6,8,10,13,16,18,20(28),22(27),23,25-dodecaen-4-amine is sourced from PubChem (CID 171449106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).