[6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide

C37H22F6N4 — CID 130459863

IUPAC[6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC12C=CC(c3cccc(C(F)(F)F)c3)=CC1/C(=N/C#N)c1cc3c(cc12)/C(=N/C#N)C1=C3CCC(c2cccc(C(F)(F)F)c2)=C1
InChIInChI=1S/C37H22F6N4/c1-35-11-10-23(21-5-3-7-25(13-21)37(41,42)43)15-32(35)34(47-19-45)30-16-27-26-9-8-22(20-4-2-6-24(12-20)36(38,39)40)14-28(26)33(46-18-44)29(27)17-31(30)35/h2-7,10-17,32H,8-9H2,1H3/b46-33+,47-34+
InChIKeySTHDMYZBCTTXME-LFDKMKOQSA-N
MW636.60 g/mol
LogP9.45
Rot. Bonds2

About [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 130459863) has the molecular formula C37H22F6N4 and a molecular weight of 636.60 g/mol. Its IUPAC name is [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID130459863
Molecular FormulaC37H22F6N4
Molecular Weight636.60 g/mol
Exact Mass636.17
IUPAC Name[6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC12C=CC(c3cccc(C(F)(F)F)c3)=CC1/C(=N/C#N)c1cc3c(cc12)/C(=N/C#N)C1=C3CCC(c2cccc(C(F)(F)F)c2)=C1
InChIInChI=1S/C37H22F6N4/c1-35-11-10-23(21-5-3-7-25(13-21)37(41,42)43)15-32(35)34(47-19-45)30-16-27-26-9-8-22(20-4-2-6-24(12-20)36(38,39)40)14-28(26)33(46-18-44)29(27)17-31(30)35/h2-7,10-17,32H,8-9H2,1H3/b46-33+,47-34+
InChIKeySTHDMYZBCTTXME-LFDKMKOQSA-N
XLogP9.45
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.60
LogP ≤ 59.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 130459863) is [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide is CC12C=CC(c3cccc(C(F)(F)F)c3)=CC1/C(=N/C#N)c1cc3c(cc12)/C(=N/C#N)C1=C3CCC(c2cccc(C(F)(F)F)c2)=C1.
What is the InChIKey of [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is STHDMYZBCTTXME-LFDKMKOQSA-N. The full InChI is InChI=1S/C37H22F6N4/c1-35-11-10-23(21-5-3-7-25(13-21)37(41,42)43)15-32(35)34(47-19-45)30-16-27-26-9-8-22(20-4-2-6-24(12-20)36(38,39)40)14-28(26)33(46-18-44)29(27)17-31(30)35/h2-7,10-17,32H,8-9H2,1H3/b46-33+,47-34+.
What are the key properties of [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 636.60 g/mol, XLogP of 9.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyanoimino-4a-methyl-2,8-bis[3-(trifluoromethyl)phenyl]-10,12a-dihydro-9H-indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 130459863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).