6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C47H29N5 — CID 163950415

About 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 163950415) has the molecular formula C47H29N5 and a molecular weight of 663.78 g/mol. Its IUPAC name is 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 163950415
• Molecular Formula: C47H29N5
• Molecular Weight: 663.78 g/mol
• Exact Mass: 663.24
• IUPAC Name: 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: [C-]#[N+]c1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c3c4c5ccccc5n(-c5ccccc5)c4ccc3n(-c3ccccc3)c2c1
• InChI: InChI=1S/C47H29N5/c1-48-46-44(31-16-6-2-7-17-31)49-47(32-18-8-3-9-19-32)50-45(46)33-26-27-37-41(30-33)52(35-22-12-5-13-23-35)40-29-28-39-42(43(37)40)36-24-14-15-25-38(36)51(39)34-20-10-4-11-21-34/h2-30H
• InChIKey: ZXHHCRAWOMGCEI-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 40.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.78
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 163950415) is 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is [C-]#[N+]c1c(-c2ccccc2)nc(-c2ccccc2)nc1-c1ccc2c3c4c5ccccc5n(-c5ccccc5)c4ccc3n(-c3ccccc3)c2c1.

What is the InChIKey of 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is ZXHHCRAWOMGCEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5/c1-48-46-44(31-16-6-2-7-17-31)49-47(32-18-8-3-9-19-32)50-45(46)33-26-27-37-41(30-33)52(35-22-12-5-13-23-35)40-29-28-39-42(43(37)40)36-24-14-15-25-38(36)51(39)34-20-10-4-11-21-34/h2-30H.

What are the key properties of 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 663.78 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(5-isocyano-2,6-diphenylpyrimidin-4-yl)-9,14-diphenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 163950415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).