11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene

C56H35N5+2 — CID 159741695

About 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene

11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene (PubChem CID 159741695) has the molecular formula C56H35N5+2 and a molecular weight of 777.93 g/mol. Its IUPAC name is 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene.

Molecular Properties

• Compound Name: 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene
• PubChem CID: 159741695
• Molecular Formula: C56H35N5+2
• Molecular Weight: 777.93 g/mol
• Exact Mass: 777.29
• IUPAC Name: 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene
• SMILES: CC1(C)c2ccccc2N2c3c1ccc1c3C34c5c6c(cc7c8ccccc8n(c57)-c5cc(-c7ccccc7)cc([n+]53)-c3cc(-c5ccccc5)cc2[n+]34)c2ccccc2n6-1
• InChI: InChI=1S/C56H35N5/c1-55(2)40-21-11-14-24-44(40)59-49-30-35(33-17-7-4-8-18-33)28-47-46-27-34(32-15-5-3-6-16-32)29-48-58-43-23-13-10-20-37(43)39-31-38-36-19-9-12-22-42(36)57-45-26-25-41(55)54(59)50(45)56(60(46)48,61(47)49)51(52(38)57)53(39)58/h3-31H,1-2H3/q+2
• InChIKey: XBBKNBNNDLIUPE-UHFFFAOYSA-N
• XLogP: 12.12
• TPSA: 20.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.93
LogP ≤ 5	12.12
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-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene?

The IUPAC name of 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene (CID 159741695) is 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene.

What is the SMILES notation for 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene?

The canonical SMILES for 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene is CC1(C)c2ccccc2N2c3c1ccc1c3C34c5c6c(cc7c8ccccc8n(c57)-c5cc(-c7ccccc7)cc([n+]53)-c3cc(-c5ccccc5)cc2[n+]34)c2ccccc2n6-1.

What is the InChIKey of 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene?

The InChIKey is XBBKNBNNDLIUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H35N5/c1-55(2)40-21-11-14-24-44(40)59-49-30-35(33-17-7-4-8-18-33)28-47-46-27-34(32-15-5-3-6-16-32)29-48-58-43-23-13-10-20-37(43)39-31-38-36-19-9-12-22-42(36)57-45-26-25-41(55)54(59)50(45)56(60(46)48,61(47)49)51(52(38)57)53(39)58/h3-31H,1-2H3/q+2.

What are the key properties of 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene?

11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene has a molecular weight of 777.93 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-37,42-diphenyl-4,16,34-triaza-45,46-diazoniatetradecacyclo[33.10.1.123,27.01,25.02,15.03,12.04,44.05,10.016,24.017,22.026,34.028,33.039,46.040,45]heptatetraconta-2(15),3(12),5,7,9,13,17,19,21,23(47),24,26,28,30,32,35,37,39(46),40(45),41,43-henicosaene is sourced from PubChem (CID 159741695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).