3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene

C33H24N4O+2 — CID 158129019

About 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene

3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene (PubChem CID 158129019) has the molecular formula C33H24N4O+2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene.

Molecular Properties

• Compound Name: 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene
• PubChem CID: 158129019
• Molecular Formula: C33H24N4O+2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.19
• IUPAC Name: 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene
• SMILES: Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2cc(-c4cccc(-c5ccccc5)c4)c[n+]21)O3
• InChI: InChI=1S/C33H24N4O/c1-21-17-22(2)37-33-31-27(13-7-15-29(31)38-30-16-8-14-28(32(30)33)36(21)37)34-19-26(20-35(33)34)25-12-6-11-24(18-25)23-9-4-3-5-10-23/h3-20H,1-2H3/q+2
• InChIKey: YTPRVWBSBHFXOT-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 26.85 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.82
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-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

The IUPAC name of 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene (CID 158129019) is 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene.

What is the SMILES notation for 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

The canonical SMILES for 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene is Cc1cc(C)[n+]2n1-c1cccc3c1C21c2c(cccc2-n2cc(-c4cccc(-c5ccccc5)c4)c[n+]21)O3.

What is the InChIKey of 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

The InChIKey is YTPRVWBSBHFXOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24N4O/c1-21-17-22(2)37-33-31-27(13-7-15-29(31)38-30-16-8-14-28(32(30)33)36(21)37)34-19-26(20-35(33)34)25-12-6-11-24(18-25)23-9-4-3-5-10-23/h3-20H,1-2H3/q+2.

What are the key properties of 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene?

3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene has a molecular weight of 492.58 g/mol, XLogP of 5.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-dimethyl-20-(3-phenylphenyl)-12-oxa-6,18-diaza-2,22-diazoniaheptacyclo[11.9.1.11,7.02,6.017,23.018,22.011,24]tetracosa-2,4,7(24),8,10,13,15,17(23),19,21-decaene is sourced from PubChem (CID 158129019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).