9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

C35H24N2O2 — CID 89310022

About 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene

9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (PubChem CID 89310022) has the molecular formula C35H24N2O2 and a molecular weight of 504.59 g/mol. Its IUPAC name is 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

Molecular Properties

• Compound Name: 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• PubChem CID: 89310022
• Molecular Formula: C35H24N2O2
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.18
• IUPAC Name: 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
• SMILES: COc1cc(OC)cc(-n2c3ccncc3c3c4ccc5ccc(-c6ccccc6)c6ccc(cc32)c4c56)c1
• InChI: InChI=1S/C35H24N2O2/c1-38-25-17-24(18-26(19-25)39-2)37-31-14-15-36-20-30(31)35-29-13-9-22-8-11-27(21-6-4-3-5-7-21)28-12-10-23(16-32(35)37)34(29)33(22)28/h3-20H,1-2H3
• InChIKey: AOBQNGYOBLHEHA-UHFFFAOYSA-N
• XLogP: 8.76
• TPSA: 36.28 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	8.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The IUPAC name of 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene (CID 89310022) is 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene.

What is the SMILES notation for 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The canonical SMILES for 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is COc1cc(OC)cc(-n2c3ccncc3c3c4ccc5ccc(-c6ccccc6)c6ccc(cc32)c4c56)c1.

What is the InChIKey of 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

The InChIKey is AOBQNGYOBLHEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H24N2O2/c1-38-25-17-24(18-26(19-25)39-2)37-31-14-15-36-20-30(31)35-29-13-9-22-8-11-27(21-6-4-3-5-7-21)28-12-10-23(16-32(35)37)34(29)33(22)28/h3-20H,1-2H3.

What are the key properties of 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene?

9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene has a molecular weight of 504.59 g/mol, XLogP of 8.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,5-dimethoxyphenyl)-16-phenyl-5,9-diazahexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene is sourced from PubChem (CID 89310022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).