18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene

C52H35BN2O — CID 174114887

About 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene

18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene (PubChem CID 174114887) has the molecular formula C52H35BN2O and a molecular weight of 714.68 g/mol. Its IUPAC name is 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene
• PubChem CID: 174114887
• Molecular Formula: C52H35BN2O
• Molecular Weight: 714.68 g/mol
• Exact Mass: 714.28
• IUPAC Name: 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene
• SMILES: Cc1ccc(N2B3c4cc5oc(-c6ccccc6)cc5cc4-n4c5ccccc5c5c6ccccc6c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C52H35BN2O/c1-30-21-23-33(24-22-30)55-44-28-41-38(34-15-9-11-19-40(34)52(41,2)3)27-39(44)48-35-16-7-8-17-36(35)49-37-18-10-12-20-43(37)54-45-25-32-26-46(31-13-5-4-6-14-31)56-47(32)29-42(45)53(55)50(48)51(49)54/h4-29H,1-3H3
• InChIKey: CAQNHPAZFOORLB-UHFFFAOYSA-N
• XLogP: 12.20
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.68
LogP ≤ 5	12.20
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 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene?

The IUPAC name of 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene (CID 174114887) is 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene.

What is the SMILES notation for 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene?

The canonical SMILES for 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene is Cc1ccc(N2B3c4cc5oc(-c6ccccc6)cc5cc4-n4c5ccccc5c5c6ccccc6c(c3c54)-c3cc4c(cc32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene?

The InChIKey is CAQNHPAZFOORLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35BN2O/c1-30-21-23-33(24-22-30)55-44-28-41-38(34-15-9-11-19-40(34)52(41,2)3)27-39(44)48-35-16-7-8-17-36(35)49-37-18-10-12-20-43(37)54-45-25-32-26-46(31-13-5-4-6-14-31)56-47(32)29-42(45)53(55)50(48)51(49)54/h4-29H,1-3H3.

What are the key properties of 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene?

18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene has a molecular weight of 714.68 g/mol, XLogP of 12.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18,18-dimethyl-22-(4-methylphenyl)-28-phenyl-27-oxa-22,33-diaza-23-boraundecacyclo[21.16.2.02,7.08,41.09,21.011,19.012,17.024,32.026,30.033,40.034,39]hentetraconta-1(40),2,4,6,8(41),9(21),10,12,14,16,19,24,26(30),28,31,34,36,38-octadecaene is sourced from PubChem (CID 174114887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).