16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine

C65H50BN3O — CID 174127934

About 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine

16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine (PubChem CID 174127934) has the molecular formula C65H50BN3O and a molecular weight of 899.95 g/mol. Its IUPAC name is 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine.

Molecular Properties

• Compound Name: 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine
• PubChem CID: 174127934
• Molecular Formula: C65H50BN3O
• Molecular Weight: 899.95 g/mol
• Exact Mass: 899.40
• IUPAC Name: 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2ccc(-c3ccccc3)cc2B2c3c(cc4oc5ccccc5c4c31)-c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C65H50BN3O/c1-43-39-48(65(2,3)4)32-38-57(43)68-58-37-31-47(45-21-11-6-12-22-45)40-56(58)66-63-55(42-61-62(64(63)68)54-27-17-18-28-60(54)70-61)53-36-35-52(67(49-23-13-7-14-24-49)50-25-15-8-16-26-50)41-59(53)69(66)51-33-29-46(30-34-51)44-19-9-5-10-20-44/h5-42H,1-4H3
• InChIKey: YMXMMFQFCZPQEY-UHFFFAOYSA-N
• XLogP: 16.70
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.95
LogP ≤ 5	16.70
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 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine?

The IUPAC name of 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine (CID 174127934) is 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine.

What is the SMILES notation for 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine?

The canonical SMILES for 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine is Cc1cc(C(C)(C)C)ccc1N1c2ccc(-c3ccccc3)cc2B2c3c(cc4oc5ccccc5c4c31)-c1ccc(N(c3ccccc3)c3ccccc3)cc1N2c1ccc(-c2ccccc2)cc1.

What is the InChIKey of 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine?

The InChIKey is YMXMMFQFCZPQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H50BN3O/c1-43-39-48(65(2,3)4)32-38-57(43)68-58-37-31-47(45-21-11-6-12-22-45)40-56(58)66-63-55(42-61-62(64(63)68)54-27-17-18-28-60(54)70-61)53-36-35-52(67(49-23-13-7-14-24-49)50-25-15-8-16-26-50)41-59(53)69(66)51-33-29-46(30-34-51)44-19-9-5-10-20-44/h5-42H,1-4H3.

What are the key properties of 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine?

16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine has a molecular weight of 899.95 g/mol, XLogP of 16.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butyl-2-methylphenyl)-N,N,12-triphenyl-8-(4-phenylphenyl)-25-oxa-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.018,26.019,24]octacosa-1(27),2(7),3,5,10(15),11,13,17(28),18(26),19,21,23-dodecaen-5-amine is sourced from PubChem (CID 174127934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).