4-[2-[6-[11-[6-[2-(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 165150420

About 4-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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 165150420) has the molecular formula C66H40N6 and a molecular weight of 917.09 g/mol. Its IUPAC name is 4-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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: 165150420
• Molecular Formula: C66H40N6
• Molecular Weight: 917.09 g/mol
• Exact Mass: 916.33
• IUPAC Name: 4-[2-[6-[11-[6-[2-(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(-c2ccccc2-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccccc6-c6ccc(C#N)cc6)nc(-c6ccccc6)n5)ccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C66H40N6/c1-68-48-32-28-43(29-33-48)50-19-9-11-21-52(50)62-39-60(70-66(72-62)45-16-6-3-7-17-45)47-31-35-56-58(37-47)64-54-23-13-12-22-53(54)63(56)57-36-46(30-34-55(57)64)59-38-61(71-65(69-59)44-14-4-2-5-15-44)51-20-10-8-18-49(51)42-26-24-41(40-67)25-27-42/h2-39,63-64H
• InChIKey: UBEOGTNOLQEMED-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-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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 165150420) is 4-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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(-c2ccccc2-c2cc(-c3ccc4c(c3)C3c5ccccc5C4c4cc(-c5cc(-c6ccccc6-c6ccc(C#N)cc6)nc(-c6ccccc6)n5)ccc43)nc(-c3ccccc3)n2)cc1.

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

What are the key properties of 4-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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-[2-[6-[11-[6-[2-(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 165150420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).