4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

C66H40N6 — CID 165151285

About 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 165151285) has the molecular formula C66H40N6 and a molecular weight of 917.09 g/mol. Its IUPAC name is 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
• PubChem CID: 165151285
• Molecular Formula: C66H40N6
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.33
• IUPAC Name: 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6cc(-c7ccc(-c8ccc(C#N)cc8)cc7)nc(-c7ccccc7)n6)ccc54)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C66H40N6/c1-68-52-32-28-45(29-33-52)44-22-26-47(27-23-44)60-39-62(72-66(70-60)49-12-6-3-7-13-49)51-31-35-56-58(37-51)64-54-15-9-8-14-53(54)63(56)57-36-50(30-34-55(57)64)61-38-59(69-65(71-61)48-10-4-2-5-11-48)46-24-20-43(21-25-46)42-18-16-41(40-67)17-19-42/h2-39,63-64H
• InChIKey: UWHYCHNWAYTNAP-UHFFFAOYSA-N
• XLogP: 16.01
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.09
LogP ≤ 5	16.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?

The IUPAC name of 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (CID 165151285) is 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.

What is the SMILES notation for 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?

The canonical SMILES for 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is [C-]#[N+]c1ccc(-c2ccc(-c3cc(-c4ccc5c(c4)C4c6ccccc6C5c5cc(-c6cc(-c7ccc(-c8ccc(C#N)cc8)cc7)nc(-c7ccccc7)n6)ccc54)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?

The InChIKey is UWHYCHNWAYTNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N6/c1-68-52-32-28-45(29-33-52)44-22-26-47(27-23-44)60-39-62(72-66(70-60)49-12-6-3-7-13-49)51-31-35-56-58(37-51)64-54-15-9-8-14-53(54)63(56)57-36-50(30-34-55(57)64)61-38-59(69-65(71-61)48-10-4-2-5-11-48)46-24-20-43(21-25-46)42-18-16-41(40-67)17-19-42/h2-39,63-64H.

What are the key properties of 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?

4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 917.09 g/mol, XLogP of 16.01, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[6-[11-[6-[4-(4-isocyanophenyl)phenyl]-2-phenylpyrimidin-4-yl]-4-pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15,17,19-nonaenyl]-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 165151285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).