15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene

C50H32N4O+2 — CID 157347157

About 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene

15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene (PubChem CID 157347157) has the molecular formula C50H32N4O+2 and a molecular weight of 704.83 g/mol. Its IUPAC name is 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene.

Molecular Properties

• Compound Name: 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene
• PubChem CID: 157347157
• Molecular Formula: C50H32N4O+2
• Molecular Weight: 704.83 g/mol
• Exact Mass: 704.26
• IUPAC Name: 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene
• SMILES: CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c(cccc5-4)Oc4cc(-c5ccccc5)cc([n+]41)-c1cc(-c4ccccc4)cc2[n+]13
• InChI: InChI=1S/C50H32N4O/c1-49(2)35-19-10-12-21-38(35)52-43-26-31(29-14-5-3-6-15-29)24-40-41-25-32(30-16-7-4-8-17-30)27-44-54(41)50(53(40)43)45-39(22-13-23-42(45)55-44)51-37-20-11-9-18-33(37)34-28-36(49)48(52)46(50)47(34)51/h3-28H,1-2H3/q+2
• InChIKey: JPFFOLKTEAEKEA-UHFFFAOYSA-N
• XLogP: 10.81
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.83
LogP ≤ 5	10.81
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 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?

The IUPAC name of 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene (CID 157347157) is 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene.

What is the SMILES notation for 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?

The canonical SMILES for 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene is CC1(C)c2ccccc2N2c3c1cc1c4ccccc4n4c1c3C13c5c(cccc5-4)Oc4cc(-c5ccccc5)cc([n+]41)-c1cc(-c4ccccc4)cc2[n+]13.

What is the InChIKey of 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?

The InChIKey is JPFFOLKTEAEKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H32N4O/c1-49(2)35-19-10-12-21-38(35)52-43-26-31(29-14-5-3-6-15-29)24-40-41-25-32(30-16-7-4-8-17-30)27-44-54(41)50(53(40)43)45-39(22-13-23-42(45)55-44)51-37-20-11-9-18-33(37)34-28-36(49)48(52)46(50)47(34)51/h3-28H,1-2H3/q+2.

What are the key properties of 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene?

15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene has a molecular weight of 704.83 g/mol, XLogP of 10.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15,15-dimethyl-5,36-diphenyl-33-oxa-8,27-diaza-2,39-diazoniadodecacyclo[26.11.1.116,20.01,18.02,7.03,38.08,17.09,14.019,27.021,26.032,40.034,39]hentetraconta-2,4,6,9,11,13,16,18,20(41),21,23,25,28(40),29,31,34,36,38-octadecaene is sourced from PubChem (CID 157347157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).