27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene

C62H40N4O+2 — CID 159242896

About 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene

27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene (PubChem CID 159242896) has the molecular formula C62H40N4O+2 and a molecular weight of 857.03 g/mol. Its IUPAC name is 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene.

Molecular Properties

• Compound Name: 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene
• PubChem CID: 159242896
• Molecular Formula: C62H40N4O+2
• Molecular Weight: 857.03 g/mol
• Exact Mass: 856.32
• IUPAC Name: 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene
• SMILES: CC1(C)c2ccccc2N2c3c1ccc1c3C34c5c(cccc5-n5c6ccccc6c6c(-c7ccc(-c8ccccc8)cc7)cc([n+]3c65)-c3cc(-c5ccc(-c6ccccc6)cc5)cc2[n+]34)O1
• InChI: InChI=1S/C62H40N4O/c1-61(2)46-19-10-12-21-49(46)64-55-35-43(41-26-24-39(25-27-41)37-14-5-3-6-15-37)34-51-52-36-45(42-30-28-40(29-31-42)38-16-7-4-8-17-38)56-44-18-9-11-20-48(44)63-50-22-13-23-53-57(50)62(65(51)55,66(52)60(56)63)58-54(67-53)33-32-47(61)59(58)64/h3-36H,1-2H3/q+2
• InChIKey: AXCPRNKXPOQITM-UHFFFAOYSA-N
• XLogP: 14.15
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.03
LogP ≤ 5	14.15
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 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene?

The IUPAC name of 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene (CID 159242896) is 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene.

What is the SMILES notation for 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene?

The canonical SMILES for 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene is CC1(C)c2ccccc2N2c3c1ccc1c3C34c5c(cccc5-n5c6ccccc6c6c(-c7ccc(-c8ccccc8)cc7)cc([n+]3c65)-c3cc(-c5ccc(-c6ccccc6)cc5)cc2[n+]34)O1.

What is the InChIKey of 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene?

The InChIKey is AXCPRNKXPOQITM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4O/c1-61(2)46-19-10-12-21-49(46)64-55-35-43(41-26-24-39(25-27-41)37-14-5-3-6-15-37)34-51-52-36-45(42-30-28-40(29-31-42)38-16-7-4-8-17-38)56-44-18-9-11-20-48(44)63-50-22-13-23-53-57(50)62(65(51)55,66(52)60(56)63)58-54(67-53)33-32-47(61)59(58)64/h3-36H,1-2H3/q+2.

What are the key properties of 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene?

27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene has a molecular weight of 857.03 g/mol, XLogP of 14.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27,27-dimethyl-12,17-bis(4-phenylphenyl)-32-oxa-4,20-diaza-2,41-diazoniadodecacyclo[18.18.2.11,15.02,14.03,11.04,37.05,10.021,26.028,40.031,39.033,38.019,41]hentetraconta-2(14),3(11),5,7,9,12,15(41),16,18,21,23,25,28(40),29,31(39),33,35,37-octadecaene is sourced from PubChem (CID 159242896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).