10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

C42H31FN4S — CID 140952041

IUPAC10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)c1cccnc1n3-c1cccc(C(F)C2=CC3c4nccn4-c4ccccc4C3C=C2)c1
InChIInChI=1S/C42H31FN4S/c1-42(2)33-13-4-6-15-37(33)48-38-24-36-31(23-34(38)42)30-12-8-18-44-41(30)47(36)27-10-7-9-25(21-27)39(43)26-16-17-28-29-11-3-5-14-35(29)46-20-19-45-40(46)32(28)22-26/h3-24,28,32,39H,1-2H3
InChIKeyDDMKSRSWUWTNJS-UHFFFAOYSA-N
MW642.80 g/mol
LogP10.54
Rot. Bonds3

About 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene

10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (PubChem CID 140952041) has the molecular formula C42H31FN4S and a molecular weight of 642.80 g/mol. Its IUPAC name is 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.

Molecular Properties

Compound Name10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
PubChem CID140952041
Molecular FormulaC42H31FN4S
Molecular Weight642.80 g/mol
Exact Mass642.23
IUPAC Name10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene
SMILESCC1(C)c2ccccc2Sc2cc3c(cc21)c1cccnc1n3-c1cccc(C(F)C2=CC3c4nccn4-c4ccccc4C3C=C2)c1
InChIInChI=1S/C42H31FN4S/c1-42(2)33-13-4-6-15-37(33)48-38-24-36-31(23-34(38)42)30-12-8-18-44-41(30)47(36)27-10-7-9-25(21-27)39(43)26-16-17-28-29-11-3-5-14-35(29)46-20-19-45-40(46)32(28)22-26/h3-24,28,32,39H,1-2H3
InChIKeyDDMKSRSWUWTNJS-UHFFFAOYSA-N
XLogP10.54
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene with MolForge

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Related Compounds

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6-(1-Phenylbenzimidazol-4-yl)-9-[5-[6-(trifluoromethyl)dibenzothiophen-2-yl]pyridin-3-yl]carbazole-3-carbonitrile
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6-[1-[5-(1-Benzothiophen-3-yl)imidazo[4,5-b]pyrazin-3-yl]ethyl]-7-fluoroquinoline
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Frequently Asked Questions

What is the IUPAC name of 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The IUPAC name of 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene (CID 140952041) is 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene.
What is the SMILES notation for 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The canonical SMILES for 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2Sc2cc3c(cc21)c1cccnc1n3-c1cccc(C(F)C2=CC3c4nccn4-c4ccccc4C3C=C2)c1.
What is the InChIKey of 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
The InChIKey is DDMKSRSWUWTNJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H31FN4S/c1-42(2)33-13-4-6-15-37(33)48-38-24-36-31(23-34(38)42)30-12-8-18-44-41(30)47(36)27-10-7-9-25(21-27)39(43)26-16-17-28-29-11-3-5-14-35(29)46-20-19-45-40(46)32(28)22-26/h3-24,28,32,39H,1-2H3.
What are the key properties of 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene?
10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene has a molecular weight of 642.80 g/mol, XLogP of 10.54, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[8b,12a-dihydroimidazo[1,2-f]phenanthridin-11-yl(fluoro)methyl]phenyl]-21,21-dimethyl-14-thia-8,10-diazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene is sourced from PubChem (CID 140952041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).