3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C41H27FN4 — CID 140953274

About 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 140953274) has the molecular formula C41H27FN4 and a molecular weight of 594.69 g/mol. Its IUPAC name is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
• PubChem CID: 140953274
• Molecular Formula: C41H27FN4
• Molecular Weight: 594.69 g/mol
• Exact Mass: 594.22
• IUPAC Name: 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
• SMILES: FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1
• InChI: InChI=1S/C41H27FN4/c42-38(28-12-8-11-27(25-28)36-19-6-7-23-43-36)29-13-9-16-31(26-29)46-40-34(35-18-10-24-44-41(35)46)22-21-33-32-17-4-5-20-37(32)45(39(33)40)30-14-2-1-3-15-30/h1-26,38H
• InChIKey: VBXFVNKCCVIDDG-UHFFFAOYSA-N
• XLogP: 10.40
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.69
LogP ≤ 5	10.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The IUPAC name of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 140953274) is 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

What is the SMILES notation for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The canonical SMILES for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is FC(c1cccc(-c2ccccn2)c1)c1cccc(-n2c3ncccc3c3ccc4c5ccccc5n(-c5ccccc5)c4c32)c1.

What is the InChIKey of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

The InChIKey is VBXFVNKCCVIDDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27FN4/c42-38(28-12-8-11-27(25-28)36-19-6-7-23-43-36)29-13-9-16-31(26-29)46-40-34(35-18-10-24-44-41(35)46)22-21-33-32-17-4-5-20-37(32)45(39(33)40)30-14-2-1-3-15-30/h1-26,38H.

What are the key properties of 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?

3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 594.69 g/mol, XLogP of 10.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[fluoro-(3-pyridin-2-ylphenyl)methyl]phenyl]-20-phenyl-3,5,20-triazapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 140953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).