9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene

C48H34N4 — CID 144914835

About 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene

9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene (PubChem CID 144914835) has the molecular formula C48H34N4 and a molecular weight of 666.83 g/mol. Its IUPAC name is 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
• PubChem CID: 144914835
• Molecular Formula: C48H34N4
• Molecular Weight: 666.83 g/mol
• Exact Mass: 666.28
• IUPAC Name: 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene
• SMILES: C1=CC(c2nc(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)N(c4ccccc4)c4ccccc4C=C6)c3)n2)=CCC1
• InChI: InChI=1S/C48H34N4/c1-4-15-33(16-5-1)41-32-42(50-48(49-41)35-18-6-2-7-19-35)36-20-14-23-38(31-36)52-44-26-13-11-24-39(44)47-40-28-27-34-17-10-12-25-43(34)51(37-21-8-3-9-22-37)45(40)29-30-46(47)52/h1,3-6,8-32H,2,7H2
• InChIKey: QQDQUARFZQEDJY-UHFFFAOYSA-N
• XLogP: 12.59
• TPSA: 33.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.83
LogP ≤ 5	12.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

The IUPAC name of 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene (CID 144914835) is 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene.

What is the SMILES notation for 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

The canonical SMILES for 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene is C1=CC(c2nc(-c3ccccc3)cc(-c3cccc(-n4c5ccccc5c5c6c(ccc54)N(c4ccccc4)c4ccccc4C=C6)c3)n2)=CCC1.

What is the InChIKey of 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

The InChIKey is QQDQUARFZQEDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34N4/c1-4-15-33(16-5-1)41-32-42(50-48(49-41)35-18-6-2-7-19-35)36-20-14-23-38(31-36)52-44-26-13-11-24-39(44)47-40-28-27-34-17-10-12-25-43(34)51(37-21-8-3-9-22-37)45(40)29-30-46(47)52/h1,3-6,8-32H,2,7H2.

What are the key properties of 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene?

9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene has a molecular weight of 666.83 g/mol, XLogP of 12.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-(2-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.9.0.02,10.03,8.015,20]docosa-1(13),2(10),3,5,7,11,15,17,19,21-decaene is sourced from PubChem (CID 144914835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).