2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

C38H8F10N4O2S2 — CID 139501644

IUPAC2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(S(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(S(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-3
InChIInChI=1S/C38H8F10N4O2S2/c39-27-29(41)33(45)37(34(46)30(27)42)55(53)15-1-3-17-19-7-20-18-4-2-16(56(54)38-35(47)31(43)28(40)32(44)36(38)48)6-22(18)26(14(11-51)12-52)24(20)8-23(19)25(21(17)5-15)13(9-49)10-50/h1-8H
InChIKeyVRDGWWWMPBSVGW-UHFFFAOYSA-N
MW806.62 g/mol
LogP9.07
Rot. Bonds4

About 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile

2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (PubChem CID 139501644) has the molecular formula C38H8F10N4O2S2 and a molecular weight of 806.62 g/mol. Its IUPAC name is 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
PubChem CID139501644
Molecular FormulaC38H8F10N4O2S2
Molecular Weight806.62 g/mol
Exact Mass805.99
IUPAC Name2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile
SMILESN#CC(C#N)=C1c2cc(S(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(S(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-3
InChIInChI=1S/C38H8F10N4O2S2/c39-27-29(41)33(45)37(34(46)30(27)42)55(53)15-1-3-17-19-7-20-18-4-2-16(56(54)38-35(47)31(43)28(40)32(44)36(38)48)6-22(18)26(14(11-51)12-52)24(20)8-23(19)25(21(17)5-15)13(9-49)10-50/h1-8H
InChIKeyVRDGWWWMPBSVGW-UHFFFAOYSA-N
XLogP9.07
TPSA129.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500806.62
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

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2-[12-(dicyanomethylidene)-2,8-bis[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]propanedinitrile
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CID 139501730
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CID 90206174
2-(2,7-ditert-butylfluoren-9-ylidene)propanedinitrile
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2-[10-(dicyanomethylidene)-2,7-bis(3,4,5-trifluorophenyl)indeno[2,1-a]inden-5-ylidene]propanedinitrile
CID 138572731
2-(2,7-diamino-10-oxophenanthren-9-ylidene)propanedinitrile
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(2E)-2-[(12Z)-12-[cyano(isocyano)methylidene]-2,8-bis(2,3,4,5,6-pentafluorophenyl)indeno[1,2-b]fluoren-6-ylidene]-2-isocyanoacetonitrile
CID 58509815
2-[12-(dicyanomethylidene)-1,2,3,4,6,7,8,9-octafluoro-3,4-dihydroindeno[2,1-b]fluoren-10-ylidene]propanedinitrile
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Frequently Asked Questions

What is the IUPAC name of 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The IUPAC name of 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile (CID 139501644) is 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile.
What is the SMILES notation for 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The canonical SMILES for 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is N#CC(C#N)=C1c2cc(S(=O)c3c(F)c(F)c(F)c(F)c3F)ccc2-c2cc3c(cc21)C(=C(C#N)C#N)c1cc(S(=O)c2c(F)c(F)c(F)c(F)c2F)ccc1-3.
What is the InChIKey of 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
The InChIKey is VRDGWWWMPBSVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H8F10N4O2S2/c39-27-29(41)33(45)37(34(46)30(27)42)55(53)15-1-3-17-19-7-20-18-4-2-16(56(54)38-35(47)31(43)28(40)32(44)36(38)48)6-22(18)26(14(11-51)12-52)24(20)8-23(19)25(21(17)5-15)13(9-49)10-50/h1-8H.
What are the key properties of 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile?
2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile has a molecular weight of 806.62 g/mol, XLogP of 9.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-(dicyanomethylidene)-2,8-bis[(2,3,4,5,6-pentafluorophenyl)sulfinyl]indeno[2,1-b]fluoren-12-ylidene]propanedinitrile is sourced from PubChem (CID 139501644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).