14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene

C35H25N3O+2 — CID 160884362

About 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene

14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene (PubChem CID 160884362) has the molecular formula C35H25N3O+2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene
• PubChem CID: 160884362
• Molecular Formula: C35H25N3O+2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.20
• IUPAC Name: 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene
• SMILES: Cc1cc(-c2ccccc2)cc(C)c1-c1ccc2c3c1Oc1cccc4c1C3([n+]1ccccc1-2)[n+]1cccn1-4
• InChI: InChI=1S/C35H25N3O/c1-22-20-25(24-10-4-3-5-11-24)21-23(2)31(22)27-16-15-26-28-12-6-7-17-36(28)35-32(26)34(27)39-30-14-8-13-29(33(30)35)37-18-9-19-38(35)37/h3-21H,1-2H3/q+2
• InChIKey: JHJCUKIFWZBYJK-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 21.92 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene?

The IUPAC name of 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene (CID 160884362) is 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene.

What is the SMILES notation for 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene?

The canonical SMILES for 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene is Cc1cc(-c2ccccc2)cc(C)c1-c1ccc2c3c1Oc1cccc4c1C3([n+]1ccccc1-2)[n+]1cccn1-4.

What is the InChIKey of 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene?

The InChIKey is JHJCUKIFWZBYJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N3O/c1-22-20-25(24-10-4-3-5-11-24)21-23(2)31(22)27-16-15-26-28-12-6-7-17-36(28)35-32(26)34(27)39-30-14-8-13-29(33(30)35)37-18-9-19-38(35)37/h3-21H,1-2H3/q+2.

What are the key properties of 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene?

14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene has a molecular weight of 503.61 g/mol, XLogP of 6.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(2,6-dimethyl-4-phenylphenyl)-12-oxa-6-aza-2,23-diazoniaheptacyclo[11.10.1.11,7.02,6.017,24.018,23.011,25]pentacosa-2,4,7(25),8,10,13,15,17(24),18,20,22-undecaene is sourced from PubChem (CID 160884362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).