[2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide

C39H18F12N4 — CID 130460121

IUPAC[2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC12C=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=CC1/C(=N/C#N)c1cc3c(cc12)/C(=N/C#N)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C39H18F12N4/c1-35-5-4-19(21-8-24(38(46,47)48)13-25(9-21)39(49,50)51)11-32(35)34(55-17-53)30-14-27-26-3-2-18(10-28(26)33(54-16-52)29(27)15-31(30)35)20-6-22(36(40,41)42)12-23(7-20)37(43,44)45/h2-15,32H,1H3/b54-33+,55-34+
InChIKeyLKLZYTPYZBXFIM-LOJCVJQSSA-N
MW770.58 g/mol
LogP11.54
Rot. Bonds2

About [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide

[2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 130460121) has the molecular formula C39H18F12N4 and a molecular weight of 770.58 g/mol. Its IUPAC name is [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID130460121
Molecular FormulaC39H18F12N4
Molecular Weight770.58 g/mol
Exact Mass770.13
IUPAC Name[2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC12C=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=CC1/C(=N/C#N)c1cc3c(cc12)/C(=N/C#N)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3
InChIInChI=1S/C39H18F12N4/c1-35-5-4-19(21-8-24(38(46,47)48)13-25(9-21)39(49,50)51)11-32(35)34(55-17-53)30-14-27-26-3-2-18(10-28(26)33(54-16-52)29(27)15-31(30)35)20-6-22(36(40,41)42)12-23(7-20)37(43,44)45/h2-15,32H,1H3/b54-33+,55-34+
InChIKeyLKLZYTPYZBXFIM-LOJCVJQSSA-N
XLogP11.54
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.58
LogP ≤ 511.54
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 [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 130460121) is [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide is CC12C=CC(c3cc(C(F)(F)F)cc(C(F)(F)F)c3)=CC1/C(=N/C#N)c1cc3c(cc12)/C(=N/C#N)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)ccc1-3.
What is the InChIKey of [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is LKLZYTPYZBXFIM-LOJCVJQSSA-N. The full InChI is InChI=1S/C39H18F12N4/c1-35-5-4-19(21-8-24(38(46,47)48)13-25(9-21)39(49,50)51)11-32(35)34(55-17-53)30-14-27-26-3-2-18(10-28(26)33(54-16-52)29(27)15-31(30)35)20-6-22(36(40,41)42)12-23(7-20)37(43,44)45/h2-15,32H,1H3/b54-33+,55-34+.
What are the key properties of [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 770.58 g/mol, XLogP of 11.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2,8-bis[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-10a-methyl-6aH-indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 130460121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).