[6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide

C30H17F3N4 — CID 130459875

IUPAC[6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC12CC3=C(C=C1/C(=N/C#N)c1ccccc12)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C3=N\C#N
InChIInChI=1S/C30H17F3N4/c1-29-14-24-22(13-26(29)28(37-16-35)21-4-2-3-5-25(21)29)20-11-8-18(12-23(20)27(24)36-15-34)17-6-9-19(10-7-17)30(31,32)33/h2-13H,14H2,1H3/b36-27+,37-28+
InChIKeySHCAXQYFPPCRST-NQWAKLOSSA-N
MW490.49 g/mol
LogP6.98
Rot. Bonds1

About [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 130459875) has the molecular formula C30H17F3N4 and a molecular weight of 490.49 g/mol. Its IUPAC name is [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID130459875
Molecular FormulaC30H17F3N4
Molecular Weight490.49 g/mol
Exact Mass490.14
IUPAC Name[6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC12CC3=C(C=C1/C(=N/C#N)c1ccccc12)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C3=N\C#N
InChIInChI=1S/C30H17F3N4/c1-29-14-24-22(13-26(29)28(37-16-35)21-4-2-3-5-25(21)29)20-11-8-18(12-23(20)27(24)36-15-34)17-6-9-19(10-7-17)30(31,32)33/h2-13H,14H2,1H3/b36-27+,37-28+
InChIKeySHCAXQYFPPCRST-NQWAKLOSSA-N
XLogP6.98
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.49
LogP ≤ 56.98
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-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 130459875) is [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide is CC12CC3=C(C=C1/C(=N/C#N)c1ccccc12)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1/C3=N\C#N.
What is the InChIKey of [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is SHCAXQYFPPCRST-NQWAKLOSSA-N. The full InChI is InChI=1S/C30H17F3N4/c1-29-14-24-22(13-26(29)28(37-16-35)21-4-2-3-5-25(21)29)20-11-8-18(12-23(20)27(24)36-15-34)17-6-9-19(10-7-17)30(31,32)33/h2-13H,14H2,1H3/b36-27+,37-28+.
What are the key properties of [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 490.49 g/mol, XLogP of 6.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyanoimino-10b-methyl-2-[4-(trifluoromethyl)phenyl]-11H-indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 130459875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).