6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione

C31H18Br2N6S4 — CID 71217277

IUPAC6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccc(C3(c4ccc(-c5nc(=S)[nH]c(=S)[nH]5)cc4)c4cc(Br)ccc4-c4ccc(Br)cc43)cc2)[nH]c(=S)[nH]1
InChIInChI=1S/C31H18Br2N6S4/c32-19-9-11-21-22-12-10-20(33)14-24(22)31(23(21)13-19,17-5-1-15(2-6-17)25-34-27(40)38-28(41)35-25)18-7-3-16(4-8-18)26-36-29(42)39-30(43)37-26/h1-14H,(H2,34,35,38,40,41)(H2,36,37,39,42,43)
InChIKeyAOADXWCYBKMHFF-UHFFFAOYSA-N
MW762.60 g/mol
LogP9.93
Rot. Bonds4

About 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione

6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione (PubChem CID 71217277) has the molecular formula C31H18Br2N6S4 and a molecular weight of 762.60 g/mol. Its IUPAC name is 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione.

Molecular Properties

Compound Name6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione
PubChem CID71217277
Molecular FormulaC31H18Br2N6S4
Molecular Weight762.60 g/mol
Exact Mass759.88
IUPAC Name6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione
SMILESS=c1nc(-c2ccc(C3(c4ccc(-c5nc(=S)[nH]c(=S)[nH]5)cc4)c4cc(Br)ccc4-c4ccc(Br)cc43)cc2)[nH]c(=S)[nH]1
InChIInChI=1S/C31H18Br2N6S4/c32-19-9-11-21-22-12-10-20(33)14-24(22)31(23(21)13-19,17-5-1-15(2-6-17)25-34-27(40)38-28(41)35-25)18-7-3-16(4-8-18)26-36-29(42)39-30(43)37-26/h1-14H,(H2,34,35,38,40,41)(H2,36,37,39,42,43)
InChIKeyAOADXWCYBKMHFF-UHFFFAOYSA-N
XLogP9.93
TPSA88.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.60
LogP ≤ 59.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione with MolForge

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Related Compounds

6-[4-(5-bromopyrimidin-2-yl)-3-methylphenyl]-1H-1,3,5-triazine-2,4-dithione
CID 58352165
4-[2,7-dibromo-9-(3,5-dimethylphenyl)fluoren-9-yl]phenol
CID 174433449
N-[4-[2,7-dibromo-9-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]fluoren-9-yl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 59398831
2,7-dibromo-9,9-bis(4-prop-2-ynoxyphenyl)fluorene
CID 102522852
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
2,7-dibromo-9,9-bis(3-methylphenyl)fluorene
CID 58371139
4-[9-(4-aminophenyl)-2-bromo-7-fluorofluoren-9-yl]aniline
CID 174176582
2-bromo-7-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenylfluorene
CID 177098953
4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862
6-(6-iodo-3-pyridinyl)-1H-1,3,5-triazine-2,4-dithione
CID 58352138
2-bromo-7-methyl-9,9-bis(3-methylphenyl)fluorene
CID 160868651
2,5-dibromo-9,9-bis(4-methylphenyl)fluorene
CID 91316230

Frequently Asked Questions

What is the IUPAC name of 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione?
The IUPAC name of 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione (CID 71217277) is 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione.
What is the SMILES notation for 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione?
The canonical SMILES for 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione is S=c1nc(-c2ccc(C3(c4ccc(-c5nc(=S)[nH]c(=S)[nH]5)cc4)c4cc(Br)ccc4-c4ccc(Br)cc43)cc2)[nH]c(=S)[nH]1.
What is the InChIKey of 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione?
The InChIKey is AOADXWCYBKMHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2N6S4/c32-19-9-11-21-22-12-10-20(33)14-24(22)31(23(21)13-19,17-5-1-15(2-6-17)25-34-27(40)38-28(41)35-25)18-7-3-16(4-8-18)26-36-29(42)39-30(43)37-26/h1-14H,(H2,34,35,38,40,41)(H2,36,37,39,42,43).
What are the key properties of 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione?
6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione has a molecular weight of 762.60 g/mol, XLogP of 9.93, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[9-[4-[4,6-bis(sulfanylidene)-1H-1,3,5-triazin-2-yl]phenyl]-2,7-dibromofluoren-9-yl]phenyl]-1H-1,3,5-triazine-2,4-dithione is sourced from PubChem (CID 71217277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).