bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole

C49H43F6N3O4S4 — CID 129008513

IUPACbis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole
SMILESCCCCn1/c(=C\C=C\C=C\C2=[N+](CCCC)c3ccc(Sc4ccccc4)c4cccc2c34)c2cccc3c(Sc4ccccc4)ccc1c32.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C47H43N2S2.C2F6NO4S2/c1-3-5-32-48-40(36-22-16-24-38-44(30-28-42(48)46(36)38)50-34-18-10-7-11-19-34)26-14-9-15-27-41-37-23-17-25-39-45(51-35-20-12-8-13-21-35)31-29-43(47(37)39)49(41)33-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-31H,3-6,32-33H2,1-2H3;/q+1;-1
InChIKeySSUNDNDJLRRGQP-UHFFFAOYSA-N
MW980.16 g/mol
LogP13.67
Rot. Bonds15

About bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole

bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole (PubChem CID 129008513) has the molecular formula C49H43F6N3O4S4 and a molecular weight of 980.16 g/mol. Its IUPAC name is bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole.

Molecular Properties

Compound Namebis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole
PubChem CID129008513
Molecular FormulaC49H43F6N3O4S4
Molecular Weight980.16 g/mol
Exact Mass979.20
IUPAC Namebis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole
SMILESCCCCn1/c(=C\C=C\C=C\C2=[N+](CCCC)c3ccc(Sc4ccccc4)c4cccc2c34)c2cccc3c(Sc4ccccc4)ccc1c32.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C47H43N2S2.C2F6NO4S2/c1-3-5-32-48-40(36-22-16-24-38-44(30-28-42(48)46(36)38)50-34-18-10-7-11-19-34)26-14-9-15-27-41-37-23-17-25-39-45(51-35-20-12-8-13-21-35)31-29-43(47(37)39)49(41)33-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-31H,3-6,32-33H2,1-2H3;/q+1;-1
InChIKeySSUNDNDJLRRGQP-UHFFFAOYSA-N
XLogP13.67
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.16
LogP ≤ 513.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole?
The IUPAC name of bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole (CID 129008513) is bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole.
What is the SMILES notation for bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole?
The canonical SMILES for bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole is CCCCn1/c(=C\C=C\C=C\C2=[N+](CCCC)c3ccc(Sc4ccccc4)c4cccc2c34)c2cccc3c(Sc4ccccc4)ccc1c32.O=S(=O)([N-]S(=O)(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole?
The InChIKey is SSUNDNDJLRRGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H43N2S2.C2F6NO4S2/c1-3-5-32-48-40(36-22-16-24-38-44(30-28-42(48)46(36)38)50-34-18-10-7-11-19-34)26-14-9-15-27-41-37-23-17-25-39-45(51-35-20-12-8-13-21-35)31-29-43(47(37)39)49(41)33-6-4-2;3-1(4,5)14(10,11)9-15(12,13)2(6,7)8/h7-31H,3-6,32-33H2,1-2H3;/q+1;-1.
What are the key properties of bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole?
bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole has a molecular weight of 980.16 g/mol, XLogP of 13.67, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(trifluoromethylsulfonyl)azanide;(2Z)-1-butyl-2-[(2E,4E)-5-(1-butyl-6-phenylsulfanylbenzo[cd]indol-1-ium-2-yl)penta-2,4-dienylidene]-6-phenylsulfanylbenzo[cd]indole is sourced from PubChem (CID 129008513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).