9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C42H29FN4S — CID 140952794

About 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 140952794) 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]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• PubChem CID: 140952794
• Molecular Formula: C42H29FN4S
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.21
• IUPAC Name: 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2Sc2c1ccc1c2c2cccnc2n1-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1
• InChI: InChI=1S/C42H29FN4S/c1-42(2)32-13-4-6-15-36(32)48-39-33(42)18-19-35-37(39)30-12-8-20-44-41(30)47(35)27-10-7-9-25(23-27)38(43)26-16-17-28-29-11-3-5-14-34(29)46-22-21-45-40(46)31(28)24-26/h3-24,38H,1-2H3
• InChIKey: MVSVNTKNYXZEPH-UHFFFAOYSA-N
• XLogP: 10.98
• TPSA: 35.12 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	10.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The IUPAC name of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 140952794) is 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

What is the SMILES notation for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The canonical SMILES for 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is CC1(C)c2ccccc2Sc2c1ccc1c2c2cccnc2n1-c1cccc(C(F)c2ccc3c4ccccc4n4ccnc4c3c2)c1.

What is the InChIKey of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

The InChIKey is MVSVNTKNYXZEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29FN4S/c1-42(2)32-13-4-6-15-36(32)48-39-33(42)18-19-35-37(39)30-12-8-20-44-41(30)47(35)27-10-7-9-25(23-27)38(43)26-16-17-28-29-11-3-5-14-34(29)46-22-21-45-40(46)31(28)24-26/h3-24,38H,1-2H3.

What are the key properties of 9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?

9-[3-[fluoro(imidazo[1,2-f]phenanthridin-11-yl)methyl]phenyl]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-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]-14,14-dimethyl-21-thia-7,9-diazapentacyclo[11.8.0.02,10.03,8.015,20]henicosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 140952794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).