8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

C49H31FN4 — CID 118685539

About 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene

8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (PubChem CID 118685539) has the molecular formula C49H31FN4 and a molecular weight of 694.81 g/mol. Its IUPAC name is 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

Molecular Properties

• Compound Name: 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
• PubChem CID: 118685539
• Molecular Formula: C49H31FN4
• Molecular Weight: 694.81 g/mol
• Exact Mass: 694.25
• IUPAC Name: 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene
• SMILES: Fc1ccc2c3c(n(-c4ccccc4)c2c1)-c1ccccc1N(c1ccc(-c2ccc(-n4c5ccccc5c5ccccc54)cn2)cc1)c1ccccc1-3
• InChI: InChI=1S/C49H31FN4/c50-33-24-28-40-47(30-33)54(34-12-2-1-3-13-34)49-41-17-7-11-21-46(41)52(45-20-10-6-16-39(45)48(40)49)35-25-22-32(23-26-35)42-29-27-36(31-51-42)53-43-18-8-4-14-37(43)38-15-5-9-19-44(38)53/h1-31H
• InChIKey: DEVAQCXKRQLBOZ-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 25.99 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.81
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The IUPAC name of 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene (CID 118685539) is 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene.

What is the SMILES notation for 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The canonical SMILES for 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is Fc1ccc2c3c(n(-c4ccccc4)c2c1)-c1ccccc1N(c1ccc(-c2ccc(-n4c5ccccc5c5ccccc54)cn2)cc1)c1ccccc1-3.

What is the InChIKey of 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

The InChIKey is DEVAQCXKRQLBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31FN4/c50-33-24-28-40-47(30-33)54(34-12-2-1-3-13-34)49-41-17-7-11-21-46(41)52(45-20-10-6-16-39(45)48(40)49)35-25-22-32(23-26-35)42-29-27-36(31-51-42)53-43-18-8-4-14-37(43)38-15-5-9-19-44(38)53/h1-31H.

What are the key properties of 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene?

8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene has a molecular weight of 694.81 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-(5-carbazol-9-yl-2-pyridinyl)phenyl]-19-fluoro-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16(21),17,19-decaene is sourced from PubChem (CID 118685539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).