4,12-diphenyl-8,16-bis(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-dodecaene

C60H39BN2O — CID 174127943

About 4,12-diphenyl-8,16-bis(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-dodecaene

4,12-diphenyl-8,16-bis(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-dodecaene (PubChem CID 174127943) has the molecular formula C60H39BN2O and a molecular weight of 814.80 g/mol. Its IUPAC name is 4,12-diphenyl-8,16-bis(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-dodecaene.

Molecular Properties

• Compound Name: 4,12-diphenyl-8,16-bis(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-dodecaene
• PubChem CID: 174127943
• Molecular Formula: C60H39BN2O
• Molecular Weight: 814.80 g/mol
• Exact Mass: 814.32
• IUPAC Name: 4,12-diphenyl-8,16-bis(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-dodecaene
• SMILES: c1ccc(-c2ccc(N3B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5c4c(cc4oc6ccccc6c54)-c4cc(-c5ccccc5)ccc43)cc2)cc1
• InChI: InChI=1S/C60H39BN2O/c1-5-15-40(16-6-1)44-25-31-48(32-26-44)62-55-36-30-47(43-21-11-4-12-22-43)38-53(55)61-59-52(39-57-58(60(59)62)50-23-13-14-24-56(50)64-57)51-37-46(42-19-9-3-10-20-42)29-35-54(51)63(61)49-33-27-45(28-34-49)41-17-7-2-8-18-41/h1-39H
• InChIKey: LARUSMIUWCGMDU-UHFFFAOYSA-N
• XLogP: 14.96
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	814.80
LogP ≤ 5	14.96
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 4,12-diphenyl-8,16-bis(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-dodecaene?

The IUPAC name of 4,12-diphenyl-8,16-bis(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-dodecaene (CID 174127943) is 4,12-diphenyl-8,16-bis(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-dodecaene.

What is the SMILES notation for 4,12-diphenyl-8,16-bis(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-dodecaene?

The canonical SMILES for 4,12-diphenyl-8,16-bis(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-dodecaene is c1ccc(-c2ccc(N3B4c5cc(-c6ccccc6)ccc5N(c5ccc(-c6ccccc6)cc5)c5c4c(cc4oc6ccccc6c54)-c4cc(-c5ccccc5)ccc43)cc2)cc1.

What is the InChIKey of 4,12-diphenyl-8,16-bis(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-dodecaene?

The InChIKey is LARUSMIUWCGMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H39BN2O/c1-5-15-40(16-6-1)44-25-31-48(32-26-44)62-55-36-30-47(43-21-11-4-12-22-43)38-53(55)61-59-52(39-57-58(60(59)62)50-23-13-14-24-56(50)64-57)51-37-46(42-19-9-3-10-20-42)29-35-54(51)63(61)49-33-27-45(28-34-49)41-17-7-2-8-18-41/h1-39H.

What are the key properties of 4,12-diphenyl-8,16-bis(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-dodecaene?

4,12-diphenyl-8,16-bis(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-dodecaene has a molecular weight of 814.80 g/mol, XLogP of 14.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,12-diphenyl-8,16-bis(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-dodecaene is sourced from PubChem (CID 174127943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).