11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene

C47H32N4O+2 — CID 160620867

About 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene

11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene (PubChem CID 160620867) has the molecular formula C47H32N4O+2 and a molecular weight of 668.80 g/mol. Its IUPAC name is 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene
• PubChem CID: 160620867
• Molecular Formula: C47H32N4O+2
• Molecular Weight: 668.80 g/mol
• Exact Mass: 668.26
• IUPAC Name: 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene
• SMILES: CC1(C)c2cccc3c2N2c4c1ccc1c4C45c6c(ccc7c8ccccc8n-1c67)Oc1cc(-c6ccccc6)cc([n+]14)-c1ccc(c2[n+]15)C3(C)C
• InChI: InChI=1S/C47H32N4O/c1-45(2)29-14-10-15-30-42(29)49-43-31(45)18-21-35-39(43)47-40-37(22-17-28-27-13-8-9-16-33(27)48(35)41(28)40)52-38-24-26(25-11-6-5-7-12-25)23-36(50(38)47)34-20-19-32(46(30,3)4)44(49)51(34)47/h5-24H,1-4H3/q+2
• InChIKey: ZRCDKZYUUABAPC-UHFFFAOYSA-N
• XLogP: 9.78
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.80
LogP ≤ 5	9.78
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 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene?

The IUPAC name of 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene (CID 160620867) is 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene.

What is the SMILES notation for 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene?

The canonical SMILES for 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene is CC1(C)c2cccc3c2N2c4c1ccc1c4C45c6c(ccc7c8ccccc8n-1c67)Oc1cc(-c6ccccc6)cc([n+]14)-c1ccc(c2[n+]15)C3(C)C.

What is the InChIKey of 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene?

The InChIKey is ZRCDKZYUUABAPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4O/c1-45(2)29-14-10-15-30-42(29)49-43-31(45)18-21-35-39(43)47-40-37(22-17-28-27-13-8-9-16-33(27)48(35)41(28)40)52-38-24-26(25-11-6-5-7-12-25)23-36(50(38)47)34-20-19-32(46(30,3)4)44(49)51(34)47/h5-24H,1-4H3/q+2.

What are the key properties of 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene?

11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene has a molecular weight of 668.80 g/mol, XLogP of 9.78, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11,17,17-tetramethyl-24-phenyl-27-oxa-4,38-diaza-2,41-diazoniatridecacyclo[20.18.1.14,12.01,6.02,21.03,18.05,10.07,38.026,41.028,40.031,39.032,37.016,42]dotetraconta-2(21),3(18),5(10),6,8,12(42),13,15,19,22(41),23,25,28(40),29,31(39),32,34,36-octadecaene is sourced from PubChem (CID 160620867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).