25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene

C44H28N4O+2 — CID 157441757

About 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene

25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene (PubChem CID 157441757) has the molecular formula C44H28N4O+2 and a molecular weight of 628.74 g/mol. Its IUPAC name is 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene.

Molecular Properties

• Compound Name: 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene
• PubChem CID: 157441757
• Molecular Formula: C44H28N4O+2
• Molecular Weight: 628.74 g/mol
• Exact Mass: 628.23
• IUPAC Name: 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene
• SMILES: CC1(C)c2ccccc2N2c3cccc4c3C35c6c(ccc7c8ccccc8n-4c67)Oc4cc(-c6ccccc6)cc([n+]43)-c3ccc1c2[n+]35
• InChI: InChI=1S/C44H28N4O/c1-43(2)29-14-7-9-16-32(29)46-35-18-10-17-34-39(35)44-40-37(22-19-28-27-13-6-8-15-31(27)45(34)41(28)40)49-38-24-26(25-11-4-3-5-12-25)23-36(47(38)44)33-21-20-30(43)42(46)48(33)44/h3-24H,1-2H3/q+2
• InChIKey: FUBFHOKIIBZKIR-UHFFFAOYSA-N
• XLogP: 9.15
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.74
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

The IUPAC name of 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene (CID 157441757) is 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene.

What is the SMILES notation for 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

The canonical SMILES for 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene is CC1(C)c2ccccc2N2c3cccc4c3C35c6c(ccc7c8ccccc8n-4c67)Oc4cc(-c6ccccc6)cc([n+]43)-c3ccc1c2[n+]35.

What is the InChIKey of 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

The InChIKey is FUBFHOKIIBZKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N4O/c1-43(2)29-14-7-9-16-32(29)46-35-18-10-17-34-39(35)44-40-37(22-19-28-27-13-6-8-15-31(27)45(34)41(28)40)49-38-24-26(25-11-4-3-5-12-25)23-36(47(38)44)33-21-20-30(43)42(46)48(33)44/h3-24H,1-2H3/q+2.

What are the key properties of 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene?

25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene has a molecular weight of 628.74 g/mol, XLogP of 9.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 25,25-dimethyl-18-phenyl-15-oxa-4,32-diaza-39,41-diazoniadodecacyclo[22.14.2.11,16.02,14.03,11.04,37.05,10.021,39.026,31.032,40.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),21(39),22,24(40),26,28,30,33,35,37-octadecaene is sourced from PubChem (CID 157441757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).