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

C44H18F4N2S4 — CID 138554424

IUPAC3-[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
SMILESFc1c(-c2sc3cc4sc5c6cc7c(F)c(-c8ncc9cc%10ccccc%10cc9c8F)sc7cc6sc5c4cc3c2F)ncc2cc3ccccc3cc12
InChIInChI=1S/C44H18F4N2S4/c45-35-25-11-21-7-3-1-5-19(21)9-23(25)17-49-39(35)43-37(47)27-13-29-33(15-31(27)53-43)51-42-30-14-28-32(16-34(30)52-41(29)42)54-44(38(28)48)40-36(46)26-12-22-8-4-2-6-20(22)10-24(26)18-50-40/h1-18H
InChIKeySCUNBBYSRIXHAG-UHFFFAOYSA-N
MW778.90 g/mol
LogP14.99
Rot. Bonds2

About 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

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 (PubChem CID 138554424) has the molecular formula C44H18F4N2S4 and a molecular weight of 778.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID138554424
Molecular FormulaC44H18F4N2S4
Molecular Weight778.90 g/mol
Exact Mass778.03
IUPAC Name3-[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
SMILESFc1c(-c2sc3cc4sc5c6cc7c(F)c(-c8ncc9cc%10ccccc%10cc9c8F)sc7cc6sc5c4cc3c2F)ncc2cc3ccccc3cc12
InChIInChI=1S/C44H18F4N2S4/c45-35-25-11-21-7-3-1-5-19(21)9-23(25)17-49-39(35)43-37(47)27-13-29-33(15-31(27)53-43)51-42-30-14-28-32(16-34(30)52-41(29)42)54-44(38(28)48)40-36(46)26-12-22-8-4-2-6-20(22)10-24(26)18-50-40/h1-18H
InChIKeySCUNBBYSRIXHAG-UHFFFAOYSA-N
XLogP14.99
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.90
LogP ≤ 514.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Fc1c(-c2sc3cc4sc5c6cc7c(F)c(-c8ncc9cc%10ccccc%10cc9c8F)sc7cc6sc5c4cc3c2F)ncc2cc3ccccc3cc12.
What is the InChIKey of 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?
The InChIKey is SCUNBBYSRIXHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H18F4N2S4/c45-35-25-11-21-7-3-1-5-19(21)9-23(25)17-49-39(35)43-37(47)27-13-29-33(15-31(27)53-43)51-42-30-14-28-32(16-34(30)52-41(29)42)54-44(38(28)48)40-36(46)26-12-22-8-4-2-6-20(22)10-24(26)18-50-40/h1-18H.
What are the key properties of 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?
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 has a molecular weight of 778.90 g/mol, XLogP of 14.99, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138554424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).