7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene

C34H22N4O+2 — CID 158216220

About 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene

7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene (PubChem CID 158216220) has the molecular formula C34H22N4O+2 and a molecular weight of 502.58 g/mol. Its IUPAC name is 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene.

Molecular Properties

• Compound Name: 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene
• PubChem CID: 158216220
• Molecular Formula: C34H22N4O+2
• Molecular Weight: 502.58 g/mol
• Exact Mass: 502.18
• IUPAC Name: 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene
• SMILES: Cc1cccc(C)c1-c1c[n+]2c3c4c5c(ccc4c4ccncc4n13)Oc1cccc3c1C52[n+]1ccccc1-3
• InChI: InChI=1S/C34H22N4O/c1-19-7-5-8-20(2)29(19)26-18-37-33-30-22(21-14-15-35-17-25(21)38(26)33)12-13-28-32(30)34(37)31-23(9-6-11-27(31)39-28)24-10-3-4-16-36(24)34/h3-18H,1-2H3/q+2
• InChIKey: DPOAEWAZIHFBDP-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 34.29 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.58
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene?

The IUPAC name of 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene (CID 158216220) is 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene.

What is the SMILES notation for 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene?

The canonical SMILES for 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene is Cc1cccc(C)c1-c1c[n+]2c3c4c5c(ccc4c4ccncc4n13)Oc1cccc3c1C52[n+]1ccccc1-3.

What is the InChIKey of 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene?

The InChIKey is DPOAEWAZIHFBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H22N4O/c1-19-7-5-8-20(2)29(19)26-18-37-33-30-22(21-14-15-35-17-25(21)38(26)33)12-13-28-32(30)34(37)31-23(9-6-11-27(31)39-28)24-10-3-4-16-36(24)34/h3-18H,1-2H3/q+2.

What are the key properties of 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene?

7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene has a molecular weight of 502.58 g/mol, XLogP of 6.20, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,6-dimethylphenyl)-19-oxa-8,11-diaza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9(14),10,12,16,20,22,24(31),25,27,29-tetradecaene is sourced from PubChem (CID 158216220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).