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

C42H29FN4S — CID 140952551

IUPAC9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C42H29FN4S/c1-42(2)32-14-5-8-17-35(32)48-36-24-45-41-37(38(36)42)30-13-4-7-16-34(30)47(41)27-11-9-10-25(22-27)39(43)26-18-19-28-29-12-3-6-15-33(29)46-21-20-44-40(46)31(28)23-26/h3-24,39H,1-2H3
InChIKeyOVWBWGBBSVOGTI-UHFFFAOYSA-N
MW640.79 g/mol
LogP10.98
Rot. Bonds3

About 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (PubChem CID 140952551) has the molecular formula C42H29FN4S and a molecular weight of 640.79 g/mol. Its IUPAC name is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
PubChem CID140952551
Molecular FormulaC42H29FN4S
Molecular Weight640.79 g/mol
Exact Mass640.21
IUPAC Name9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cnc3c(c21)c1ccccc1n3-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
InChIInChI=1S/C42H29FN4S/c1-42(2)32-14-5-8-17-35(32)48-36-24-45-41-37(38(36)42)30-13-4-7-16-34(30)47(41)27-11-9-10-25(22-27)39(43)26-18-19-28-29-12-3-6-15-33(29)46-21-20-44-40(46)31(28)23-26/h3-24,39H,1-2H3
InChIKeyOVWBWGBBSVOGTI-UHFFFAOYSA-N
XLogP10.98
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.79
LogP ≤ 510.98
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-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene (CID 140952551) is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene is CC1(C)c2ccccc2Sc2cnc3c(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-thia-9,11-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1,3,5,7,10,12,15,17,19-nonaene?
The InChIKey is OVWBWGBBSVOGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)32-14-5-8-17-35(32)48-36-24-45-41-37(38(36)42)30-13-4-7-16-34(30)47(41)27-11-9-10-25(22-27)39(43)26-18-19-28-29-12-3-6-15-33(29)46-21-20-44-40(46)31(28)23-26/h3-24,39H,1-2H3.
What are the key properties of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-21,21-dimethyl-14-thia-9,11-diazapentacyclo[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-thia-9,11-diazapentacyclo[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 640.79 g/mol, XLogP of 10.98, 3 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-thia-9,11-diazapentacyclo[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 140952551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).