N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine

C69H58BN3O — CID 174127807

About N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine

N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine (PubChem CID 174127807) has the molecular formula C69H58BN3O and a molecular weight of 956.05 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
• PubChem CID: 174127807
• Molecular Formula: C69H58BN3O
• Molecular Weight: 956.05 g/mol
• Exact Mass: 955.47
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2B2c3c1cc1c(oc4ccccc41)c3-c1ccccc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C69H58BN3O/c1-45-41-49(47-21-12-9-13-22-47)29-39-60(45)72-62-40-38-54(71(52-34-30-50(31-35-52)68(2,3)4)53-36-32-51(33-37-53)69(5,6)7)43-59(62)70-66-63(72)44-58-56-25-15-17-28-64(56)74-67(58)65(66)57-26-14-16-27-61(57)73(70)55-24-18-23-48(42-55)46-19-10-8-11-20-46/h8-44H,1-7H3
• InChIKey: IEYZKTIOQFRULK-UHFFFAOYSA-N
• XLogP: 18.00
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	956.05
LogP ≤ 5	18.00
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 N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine (CID 174127807) is N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc2B2c3c1cc1c(oc4ccccc41)c3-c1ccccc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

The InChIKey is IEYZKTIOQFRULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H58BN3O/c1-45-41-49(47-21-12-9-13-22-47)29-39-60(45)72-62-40-38-54(71(52-34-30-50(31-35-52)68(2,3)4)53-36-32-51(33-37-53)69(5,6)7)43-59(62)70-66-63(72)44-58-56-25-15-17-28-64(56)74-67(58)65(66)57-26-14-16-27-61(57)73(70)55-24-18-23-48(42-55)46-19-10-8-11-20-46/h8-44H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine?

N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine has a molecular weight of 956.05 g/mol, XLogP of 18.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-26-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine is sourced from PubChem (CID 174127807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).