9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

C48H34FN5 — CID 140954514

IUPAC9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C48H34FN5/c1-48(2)38-19-8-11-22-41(38)53(32-14-4-3-5-15-32)42-29-51-47-43(44(42)48)36-18-7-10-21-40(36)54(47)33-16-12-13-30(27-33)45(49)31-23-24-34-35-17-6-9-20-39(35)52-26-25-50-46(52)37(34)28-31/h3-29,45H,1-2H3
InChIKeyPZJZQBALKHQGNN-UHFFFAOYSA-N
MW699.83 g/mol
LogP12.30
Rot. Bonds4

About 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene

9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140954514) has the molecular formula C48H34FN5 and a molecular weight of 699.83 g/mol. Its IUPAC name is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.

Molecular Properties

Compound Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140954514
Molecular FormulaC48H34FN5
Molecular Weight699.83 g/mol
Exact Mass699.28
IUPAC Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C48H34FN5/c1-48(2)38-19-8-11-22-41(38)53(32-14-4-3-5-15-32)42-29-51-47-43(44(42)48)36-18-7-10-21-40(36)54(47)33-16-12-13-30(27-33)45(49)31-23-24-34-35-17-6-9-20-39(35)52-26-25-50-46(52)37(34)28-31/h3-29,45H,1-2H3
InChIKeyPZJZQBALKHQGNN-UHFFFAOYSA-N
XLogP12.30
TPSA38.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.83
LogP ≤ 512.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140954514) is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene.
What is the SMILES notation for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The canonical SMILES for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is CC1(C)c2ccccc2N(c2ccccc2)c2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1.
What is the InChIKey of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is PZJZQBALKHQGNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34FN5/c1-48(2)38-19-8-11-22-41(38)53(32-14-4-3-5-15-32)42-29-51-47-43(44(42)48)36-18-7-10-21-40(36)54(47)33-16-12-13-30(27-33)45(49)31-23-24-34-35-17-6-9-20-39(35)52-26-25-50-46(52)37(34)28-31/h3-29,45H,1-2H3.
What are the key properties of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene has a molecular weight of 699.83 g/mol, XLogP of 12.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-phenyl-9,11,14-triazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is sourced from PubChem (CID 140954514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).