35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene

C42H32N4O+2 — CID 160747186

About 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene

35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene (PubChem CID 160747186) has the molecular formula C42H32N4O+2 and a molecular weight of 608.75 g/mol. Its IUPAC name is 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene.

Molecular Properties

• Compound Name: 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene
• PubChem CID: 160747186
• Molecular Formula: C42H32N4O+2
• Molecular Weight: 608.75 g/mol
• Exact Mass: 608.26
• IUPAC Name: 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene
• SMILES: CC(C)(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(cccc3N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43)O5
• InChI: InChI=1S/C42H32N4O/c1-40(2,3)23-21-32-30-19-18-27-39-43(29-14-9-7-12-26(29)41(27,4)5)31-15-10-16-33-36(31)42(46(30)39)37-34(47-33)20-17-25-24-11-6-8-13-28(24)44(38(25)37)35(22-23)45(32)42/h6-22H,1-5H3/q+2
• InChIKey: BXPVLAJJFKMHHK-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 25.16 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.75
LogP ≤ 5	8.78
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 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene?

The IUPAC name of 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene (CID 160747186) is 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene.

What is the SMILES notation for 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene?

The canonical SMILES for 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene is CC(C)(C)c1cc2[n+]3c(c1)-n1c4ccccc4c4ccc5c(c41)C31c3c(cccc3N3c4ccccc4C(C)(C)c4ccc-2[n+]1c43)O5.

What is the InChIKey of 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene?

The InChIKey is BXPVLAJJFKMHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N4O/c1-40(2,3)23-21-32-30-19-18-27-39-43(29-14-9-7-12-26(29)41(27,4)5)31-15-10-16-33-36(31)42(46(30)39)37-34(47-33)20-17-25-24-11-6-8-13-28(24)44(38(25)37)35(22-23)45(32)42/h6-22H,1-5H3/q+2.

What are the key properties of 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene?

35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene has a molecular weight of 608.75 g/mol, XLogP of 8.78, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 35-tert-butyl-28,28-dimethyl-15-oxa-4,21-diaza-38,39-diazoniadodecacyclo[19.17.2.11,16.02,14.03,11.04,37.05,10.022,27.029,40.032,39.033,38.020,41]hentetraconta-2(14),3(11),5,7,9,12,16,18,20(41),22,24,26,29(40),30,32(39),33(38),34,36-octadecaene is sourced from PubChem (CID 160747186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).