11,11-dimethyl-37,42-bis(4-phenylphenyl)-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

C68H43N5+2 — CID 158706178

About 11,11-dimethyl-37,42-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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 158706178) has the molecular formula C68H43N5+2 and a molecular weight of 930.13 g/mol. Its IUPAC name is 11,11-dimethyl-37,42-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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: 158706178
• Molecular Formula: C68H43N5+2
• Molecular Weight: 930.13 g/mol
• Exact Mass: 929.35
• IUPAC Name: 11,11-dimethyl-37,42-bis(4-phenylphenyl)-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(-c7ccc(-c8ccccc8)cc7)cc([n+]53)-c3cc(-c5ccc(-c7ccccc7)cc5)cc2[n+]34)c2ccccc2n6-1
• InChI: InChI=1S/C68H43N5/c1-67(2)52-21-11-14-24-56(52)71-61-38-47(45-31-27-43(28-32-45)41-17-7-4-8-18-41)36-59-58-35-46(44-29-25-42(26-30-44)40-15-5-3-6-16-40)37-60-70-55-23-13-10-20-49(55)51-39-50-48-19-9-12-22-54(48)69-57-34-33-53(67)66(71)62(57)68(72(58)60,73(59)61)63(64(50)69)65(51)70/h3-39H,1-2H3/q+2
• InChIKey: NLUMWGQDPOJIEX-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 20.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.13
LogP ≤ 5	15.45
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-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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 158706178) is 11,11-dimethyl-37,42-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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(-c7ccc(-c8ccccc8)cc7)cc([n+]53)-c3cc(-c5ccc(-c7ccccc7)cc5)cc2[n+]34)c2ccccc2n6-1.

What is the InChIKey of 11,11-dimethyl-37,42-bis(4-phenylphenyl)-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 NLUMWGQDPOJIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N5/c1-67(2)52-21-11-14-24-56(52)71-61-38-47(45-31-27-43(28-32-45)41-17-7-4-8-18-41)36-59-58-35-46(44-29-25-42(26-30-44)40-15-5-3-6-16-40)37-60-70-55-23-13-10-20-49(55)51-39-50-48-19-9-12-22-54(48)69-57-34-33-53(67)66(71)62(57)68(72(58)60,73(59)61)63(64(50)69)65(51)70/h3-39H,1-2H3/q+2.

What are the key properties of 11,11-dimethyl-37,42-bis(4-phenylphenyl)-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-bis(4-phenylphenyl)-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 930.13 g/mol, XLogP of 15.45, 4 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-bis(4-phenylphenyl)-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 158706178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).