16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine

C67H46BN3O — CID 174127940

About 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine

16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine (PubChem CID 174127940) has the molecular formula C67H46BN3O and a molecular weight of 919.94 g/mol. Its IUPAC name is 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine.

Molecular Properties

• Compound Name: 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine
• PubChem CID: 174127940
• Molecular Formula: C67H46BN3O
• Molecular Weight: 919.94 g/mol
• Exact Mass: 919.37
• IUPAC Name: 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine
• SMILES: Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4oc5ccccc5c4c31)-c1cc(-c3ccccc3)ccc1N2c1cccc(-c2ccccc2)c1
• InChI: InChI=1S/C67H46BN3O/c1-45-40-50(47-22-9-3-10-23-47)34-37-60(45)70-62-39-36-54(69(52-27-13-5-14-28-52)53-29-15-6-16-30-53)43-59(62)68-66-58(44-64-65(67(66)70)56-32-17-18-33-63(56)72-64)57-42-51(48-24-11-4-12-25-48)35-38-61(57)71(68)55-31-19-26-49(41-55)46-20-7-2-8-21-46/h2-44H,1H3
• InChIKey: ZQZKSBSWMPNOIB-UHFFFAOYSA-N
• XLogP: 17.07
• TPSA: 22.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.94
LogP ≤ 5	17.07
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-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine?

The IUPAC name of 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine (CID 174127940) is 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine.

What is the SMILES notation for 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine?

The canonical SMILES for 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine is Cc1cc(-c2ccccc2)ccc1N1c2ccc(N(c3ccccc3)c3ccccc3)cc2B2c3c(cc4oc5ccccc5c4c31)-c1cc(-c3ccccc3)ccc1N2c1cccc(-c2ccccc2)c1.

What is the InChIKey of 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine?

The InChIKey is ZQZKSBSWMPNOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H46BN3O/c1-45-40-50(47-22-9-3-10-23-47)34-37-60(45)70-62-39-36-54(69(52-27-13-5-14-28-52)53-29-15-6-16-30-53)43-59(62)68-66-58(44-64-65(67(66)70)56-32-17-18-33-63(56)72-64)57-42-51(48-24-11-4-12-25-48)35-38-61(57)71(68)55-31-19-26-49(41-55)46-20-7-2-8-21-46/h2-44H,1H3.

What are the key properties of 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine?

16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine has a molecular weight of 919.94 g/mol, XLogP of 17.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(2-methyl-4-phenylphenyl)-N,N,4-triphenyl-8-(3-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-12-amine is sourced from PubChem (CID 174127940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).