22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene

C47H33N5+2 — CID 161133220

About 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene

22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene (PubChem CID 161133220) has the molecular formula C47H33N5+2 and a molecular weight of 667.82 g/mol. Its IUPAC name is 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene.

Molecular Properties

• Compound Name: 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene
• PubChem CID: 161133220
• Molecular Formula: C47H33N5+2
• Molecular Weight: 667.82 g/mol
• Exact Mass: 667.27
• IUPAC Name: 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene
• SMILES: CC1(C)c2ccccc2N2c3ccc4c5ccccc5n5c4c3C34c6c2c1cc1c6N(c2ccccc2C1(C)C)c1cccc([n+]13)-c1cccc-5[n+]14
• InChI: InChI=1S/C47H33N5/c1-45(2)28-14-6-9-17-33(28)48-37-24-23-27-26-13-5-8-16-32(26)49-38-21-11-19-35-36-20-12-22-39-50-34-18-10-7-15-29(34)46(3,4)31-25-30(45)43(48)41(44(31)50)47(51(35)38,52(36)39)40(37)42(27)49/h5-25H,1-4H3/q+2
• InChIKey: KQZDXWHRJPFXBA-UHFFFAOYSA-N
• XLogP: 9.80
• TPSA: 19.17 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.82
LogP ≤ 5	9.80
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 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene?

The IUPAC name of 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene (CID 161133220) is 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene.

What is the SMILES notation for 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene?

The canonical SMILES for 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene is CC1(C)c2ccccc2N2c3ccc4c5ccccc5n5c4c3C34c6c2c1cc1c6N(c2ccccc2C1(C)C)c1cccc([n+]13)-c1cccc-5[n+]14.

What is the InChIKey of 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene?

The InChIKey is KQZDXWHRJPFXBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N5/c1-45(2)28-14-6-9-17-33(28)48-37-24-23-27-26-13-5-8-16-32(26)49-38-21-11-19-35-36-20-12-22-39-50-34-18-10-7-15-29(34)46(3,4)31-25-30(45)43(48)41(44(31)50)47(51(35)38,52(36)39)40(37)42(27)49/h5-25H,1-4H3/q+2.

What are the key properties of 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene?

22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene has a molecular weight of 667.82 g/mol, XLogP of 9.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22,22,28,28-tetramethyl-4,15,35-triaza-46,47-diazoniatetradecacyclo[34.10.1.123,27.01,25.02,14.03,11.04,45.05,10.015,24.016,21.026,35.029,34.040,47.041,46]octatetraconta-2(14),3(11),5,7,9,12,16,18,20,23(48),24,26,29,31,33,36,38,40(47),41(46),42,44-henicosaene is sourced from PubChem (CID 161133220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).