19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C48H30N4 — CID 163720900

About 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 163720900) has the molecular formula C48H30N4 and a molecular weight of 662.80 g/mol. Its IUPAC name is 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 163720900
• Molecular Formula: C48H30N4
• Molecular Weight: 662.80 g/mol
• Exact Mass: 662.25
• IUPAC Name: 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: [C-]#[N+]c1c(-c2ccccc2)nc(-c2cccc3c2-c2c(ccc4c2c2ccccc2n4-c2ccccc2)C3c2ccccc2)nc1-c1ccccc1
• InChI: InChI=1S/C48H30N4/c1-49-47-45(32-19-8-3-9-20-32)50-48(51-46(47)33-21-10-4-11-22-33)38-27-16-26-36-41(31-17-6-2-7-18-31)37-29-30-40-43(44(37)42(36)38)35-25-14-15-28-39(35)52(40)34-23-12-5-13-24-34/h2-30,41H
• InChIKey: OGQMVCXFADWHNC-UHFFFAOYSA-N
• XLogP: 12.29
• TPSA: 35.07 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.80
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 163720900) is 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is [C-]#[N+]c1c(-c2ccccc2)nc(-c2cccc3c2-c2c(ccc4c2c2ccccc2n4-c2ccccc2)C3c2ccccc2)nc1-c1ccccc1.

What is the InChIKey of 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is OGQMVCXFADWHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4/c1-49-47-45(32-19-8-3-9-20-32)50-48(51-46(47)33-21-10-4-11-22-33)38-27-16-26-36-41(31-17-6-2-7-18-31)37-29-30-40-43(44(37)42(36)38)35-25-14-15-28-39(35)52(40)34-23-12-5-13-24-34/h2-30,41H.

What are the key properties of 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 662.80 g/mol, XLogP of 12.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(5-isocyano-4,6-diphenylpyrimidin-2-yl)-9,14-diphenyl-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 163720900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).