3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

C48H34FN5 — CID 140951409

IUPAC3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2c1ccc1c3cccnc3n(-c3cccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)c3)c21
InChIInChI=1S/C48H34FN5/c1-48(2)39-18-7-9-20-42(39)53(32-13-4-3-5-14-32)45-40(48)24-23-36-37-17-11-25-50-47(37)54(44(36)45)33-15-10-12-30(28-33)43(49)31-21-22-34-35-16-6-8-19-41(35)52-27-26-51-46(52)38(34)29-31/h3-29,43H,1-2H3
InChIKeyYHSKDRJRJZQVQE-UHFFFAOYSA-N
MW699.83 g/mol
LogP12.30
Rot. Bonds4

About 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene

3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (PubChem CID 140951409) has the molecular formula C48H34FN5 and a molecular weight of 699.83 g/mol. Its IUPAC name is 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
PubChem CID140951409
Molecular FormulaC48H34FN5
Molecular Weight699.83 g/mol
Exact Mass699.28
IUPAC Name3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2N(c2ccccc2)c2c1ccc1c3cccnc3n(-c3cccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)c3)c21
InChIInChI=1S/C48H34FN5/c1-48(2)39-18-7-9-20-42(39)53(32-13-4-3-5-14-32)45-40(48)24-23-36-37-17-11-25-50-47(37)54(44(36)45)33-15-10-12-30(28-33)43(49)31-21-22-34-35-16-6-8-19-41(35)52-27-26-51-46(52)38(34)29-31/h3-29,43H,1-2H3
InChIKeyYHSKDRJRJZQVQE-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 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene (CID 140951409) is 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2N(c2ccccc2)c2c1ccc1c3cccnc3n(-c3cccc(C(F)c4ccc5c6ccccc6n6ccnc6c5c4)c3)c21.
What is the InChIKey of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
The InChIKey is YHSKDRJRJZQVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H34FN5/c1-48(2)39-18-7-9-20-42(39)53(32-13-4-3-5-14-32)45-40(48)24-23-36-37-17-11-25-50-47(37)54(44(36)45)33-15-10-12-30(28-33)43(49)31-21-22-34-35-16-6-8-19-41(35)52-27-26-51-46(52)38(34)29-31/h3-29,43H,1-2H3.
What are the key properties of 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene?
3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-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 3-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-phenyl-3,5,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),2(10),4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140951409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).