3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene

C41H28N4O2+2 — CID 157284614

About 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene

3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene (PubChem CID 157284614) has the molecular formula C41H28N4O2+2 and a molecular weight of 608.70 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene
• PubChem CID: 157284614
• Molecular Formula: C41H28N4O2+2
• Molecular Weight: 608.70 g/mol
• Exact Mass: 608.22
• IUPAC Name: 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene
• SMILES: Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4c1C21c2c(cccc2N4c2ccccc2O3)Oc2cccc[n+]21
• InChI: InChI=1S/C41H28N4O2/c1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-31(14-10-16-34(38)47-36-17-8-9-24-42(36)41)43-30-13-6-7-15-33(30)46-35-23-22-32(44(25)45)39(41)40(35)43/h3-24H,1-2H3/q+2
• InChIKey: FWPZNBPWDGSWHY-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 34.39 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.70
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene?

The IUPAC name of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene (CID 157284614) is 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene.

What is the SMILES notation for 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene?

The canonical SMILES for 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene is Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1ccc3c4c1C21c2c(cccc2N4c2ccccc2O3)Oc2cccc[n+]21.

What is the InChIKey of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene?

The InChIKey is FWPZNBPWDGSWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28N4O2/c1-25-37(29-20-18-28(19-21-29)27-11-4-3-5-12-27)26(2)45-41-38-31(14-10-16-34(38)47-36-17-8-9-24-42(36)41)43-30-13-6-7-15-33(30)46-35-23-22-32(44(25)45)39(41)40(35)43/h3-24H,1-2H3/q+2.

What are the key properties of 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene?

3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene has a molecular weight of 608.70 g/mol, XLogP of 8.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-(4-phenylphenyl)-11,24-dioxa-6,18-diaza-2,30-diazonianonacyclo[16.12.2.11,19.02,6.07,31.010,32.012,17.025,30.023,33]tritriaconta-2,4,7(31),8,10(32),12,14,16,19(33),20,22,25,27,29-tetradecaene is sourced from PubChem (CID 157284614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).