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

C44H20F2N2S4 — CID 138554425

IUPAC4-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
SMILESFc1c(-c2cc3cc4c(cc3s2)sc2c3cc5cc(-c6ncc7cc8ccccc8cc7c6F)sc5cc3sc42)ncc2cc3ccccc3cc12
InChIInChI=1S/C44H20F2N2S4/c45-39-29-11-23-7-3-1-5-21(23)9-27(29)19-47-41(39)37-15-25-13-31-35(17-33(25)49-37)51-44-32-14-26-16-38(50-34(26)18-36(32)52-43(31)44)42-40(46)30-12-24-8-4-2-6-22(24)10-28(30)20-48-42/h1-20H
InChIKeyKPLKNHJWIOZGBF-UHFFFAOYSA-N
MW742.92 g/mol
LogP14.71
Rot. Bonds2

About 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

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 (PubChem CID 138554425) 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)-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.

Molecular Properties

Compound Name4-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
PubChem CID138554425
Molecular FormulaC44H20F2N2S4
Molecular Weight742.92 g/mol
Exact Mass742.05
IUPAC Name4-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
SMILESFc1c(-c2cc3cc4c(cc3s2)sc2c3cc5cc(-c6ncc7cc8ccccc8cc7c6F)sc5cc3sc42)ncc2cc3ccccc3cc12
InChIInChI=1S/C44H20F2N2S4/c45-39-29-11-23-7-3-1-5-21(23)9-27(29)19-47-41(39)37-15-25-13-31-35(17-33(25)49-37)51-44-32-14-26-16-38(50-34(26)18-36(32)52-43(31)44)42-40(46)30-12-24-8-4-2-6-22(24)10-28(30)20-48-42/h1-20H
InChIKeyKPLKNHJWIOZGBF-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)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(-c2cc3cc4c(cc3s2)sc2c3cc5cc(-c6ncc7cc8ccccc8cc7c6F)sc5cc3sc42)ncc2cc3ccccc3cc12.
What is the InChIKey of 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?
The InChIKey is KPLKNHJWIOZGBF-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)37-15-25-13-31-35(17-33(25)49-37)51-44-32-14-26-16-38(50-34(26)18-36(32)52-43(31)44)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)-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?
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 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)-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 is sourced from PubChem (CID 138554425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).