4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline

C44H20F2N2S4 — CID 138554592

IUPAC4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline
SMILESFc1c(-c2cc3cc4sc5c6cc7sc(-c8ncc9cc%10ccccc%10cc9c8F)cc7cc6sc5c4cc3s2)ncc2cc3ccccc3cc12
InChIInChI=1S/C44H20F2N2S4/c45-39-29-11-23-7-3-1-5-21(23)9-27(29)19-47-41(39)37-15-25-13-35-31(17-33(25)49-37)43-44(51-35)32-18-34-26(14-36(32)52-43)16-38(50-34)42-40(46)30-12-24-8-4-2-6-22(24)10-28(30)20-48-42/h1-20H
InChIKeyRRFNTUBQUOUQPY-UHFFFAOYSA-N
MW742.92 g/mol
LogP14.71
Rot. Bonds2

About 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline

4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline (PubChem CID 138554592) has the molecular formula C44H20F2N2S4 and a molecular weight of 742.92 g/mol. Its IUPAC name is 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline.

Molecular Properties

Compound Name4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline
PubChem CID138554592
Molecular FormulaC44H20F2N2S4
Molecular Weight742.92 g/mol
Exact Mass742.05
IUPAC Name4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline
SMILESFc1c(-c2cc3cc4sc5c6cc7sc(-c8ncc9cc%10ccccc%10cc9c8F)cc7cc6sc5c4cc3s2)ncc2cc3ccccc3cc12
InChIInChI=1S/C44H20F2N2S4/c45-39-29-11-23-7-3-1-5-21(23)9-27(29)19-47-41(39)37-15-25-13-35-31(17-33(25)49-37)43-44(51-35)32-18-34-26(14-36(32)52-43)16-38(50-34)42-40(46)30-12-24-8-4-2-6-22(24)10-28(30)20-48-42/h1-20H
InChIKeyRRFNTUBQUOUQPY-UHFFFAOYSA-N
XLogP14.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.92
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline with MolForge

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Related Compounds

1-(3H-1-benzothiophen-3-id-2-yl)-4-naphthalen-1-ylisoquinoline;2-methyl-6-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;platinum(2+)
CID 57872615
4-(18-fluoro-3-thia-20-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaen-14-yl)-N,N-diphenylaniline
CID 89891072
3,8-Di(dibenzothiophen-4-yl)-5,6-difluoro-1,10-phenanthroline
CID 134167033
3-[5,16-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluorobenzo[g]isoquinoline
CID 138554424
4-Fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]benzo[g]isoquinoline
CID 138554425
4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]isoquinoline
CID 138554440
3-[7,18-Difluoro-17-(4-fluoroisoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-4-fluoroisoquinoline
CID 138554441
3-[5,16-Difluoro-17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-4-fluoroisoquinoline
CID 138554443
4-Fluoro-3-[17-(4-fluoroisoquinolin-3-yl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]isoquinoline
CID 138554444
3-[7,18-Difluoro-17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-4-fluorobenzo[g]isoquinoline
CID 138554593
2-[7,18-Difluoro-17-(3-fluoro-2-pyridinyl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]-3-fluoropyridine
CID 138554842
2-[5,16-Difluoro-17-(3-fluoro-2-pyridinyl)-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaen-6-yl]-3-fluoropyridine
CID 138554843

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline?
The IUPAC name of 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline (CID 138554592) is 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline.
What is the SMILES notation for 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline?
The canonical SMILES for 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline is Fc1c(-c2cc3cc4sc5c6cc7sc(-c8ncc9cc%10ccccc%10cc9c8F)cc7cc6sc5c4cc3s2)ncc2cc3ccccc3cc12.
What is the InChIKey of 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline?
The InChIKey is RRFNTUBQUOUQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H20F2N2S4/c45-39-29-11-23-7-3-1-5-21(23)9-27(29)19-47-41(39)37-15-25-13-35-31(17-33(25)49-37)43-44(51-35)32-18-34-26(14-36(32)52-43)16-38(50-34)42-40(46)30-12-24-8-4-2-6-22(24)10-28(30)20-48-42/h1-20H.
What are the key properties of 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline?
4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline has a molecular weight of 742.92 g/mol, XLogP of 14.71, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[17-(4-fluorobenzo[g]isoquinolin-3-yl)-5,11,16,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,6,8,13(21),14,17,19-nonaen-6-yl]benzo[g]isoquinoline is sourced from PubChem (CID 138554592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).