3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene

C35H25N3O2+2 — CID 177081139

About 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene

3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene (PubChem CID 177081139) has the molecular formula C35H25N3O2+2 and a molecular weight of 519.60 g/mol. Its IUPAC name is 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
• PubChem CID: 177081139
• Molecular Formula: C35H25N3O2+2
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene
• SMILES: Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3
• InChI: InChI=1S/C35H25N3O2/c1-22-32(26-19-17-25(18-20-26)24-10-4-3-5-11-24)23(2)38-35-33-27(37(22)38)12-8-13-28(33)39-29-14-9-15-30(34(29)35)40-31-16-6-7-21-36(31)35/h3-21H,1-2H3/q+2
• InChIKey: DVFANDDWPCZFEP-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 31.15 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	6.83
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 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The IUPAC name of 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene (CID 177081139) is 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene.

What is the SMILES notation for 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The canonical SMILES for 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene is Cc1c(-c2ccc(-c3ccccc3)cc2)c(C)[n+]2n1-c1cccc3c1C21c2c(cccc2Oc2cccc[n+]21)O3.

What is the InChIKey of 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

The InChIKey is DVFANDDWPCZFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O2/c1-22-32(26-19-17-25(18-20-26)24-10-4-3-5-11-24)23(2)38-35-33-27(37(22)38)12-8-13-28(33)39-29-14-9-15-30(34(29)35)40-31-16-6-7-21-36(31)35/h3-21H,1-2H3/q+2.

What are the key properties of 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene?

3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene has a molecular weight of 519.60 g/mol, XLogP of 6.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-4-(4-phenylphenyl)-12,18-dioxa-6-aza-2,24-diazoniaheptacyclo[11.11.1.11,7.02,6.017,25.019,24.011,26]hexacosa-2,4,7(26),8,10,13(25),14,16,19,21,23-undecaene is sourced from PubChem (CID 177081139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).