[6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide

C35H18F4N4 — CID 130459877

IUPAC[6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC1(c2cc(F)cc(F)c2)C=Cc2c(/c(=N\C#N)c3cc4c(cc23)/c(=N/C#N)c2cc(-c3cc(F)cc(F)c3)ccc24)C1
InChIInChI=1S/C35H18F4N4/c1-35(20-9-23(38)12-24(39)10-20)5-4-26-28-14-30-27(13-31(28)34(43-17-41)32(26)15-35)25-3-2-18(8-29(25)33(30)42-16-40)19-6-21(36)11-22(37)7-19/h2-14H,15H2,1H3/b42-33+,43-34-
InChIKeyUATBYFUJEODYQC-TVSHKZENSA-N
MW570.55 g/mol
LogP7.54
Rot. Bonds2

About [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 130459877) has the molecular formula C35H18F4N4 and a molecular weight of 570.55 g/mol. Its IUPAC name is [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID130459877
Molecular FormulaC35H18F4N4
Molecular Weight570.55 g/mol
Exact Mass570.15
IUPAC Name[6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCC1(c2cc(F)cc(F)c2)C=Cc2c(/c(=N\C#N)c3cc4c(cc23)/c(=N/C#N)c2cc(-c3cc(F)cc(F)c3)ccc24)C1
InChIInChI=1S/C35H18F4N4/c1-35(20-9-23(38)12-24(39)10-20)5-4-26-28-14-30-27(13-31(28)34(43-17-41)32(26)15-35)25-3-2-18(8-29(25)33(30)42-16-40)19-6-21(36)11-22(37)7-19/h2-14H,15H2,1H3/b42-33+,43-34-
InChIKeyUATBYFUJEODYQC-TVSHKZENSA-N
XLogP7.54
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.55
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 130459877) is [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide is CC1(c2cc(F)cc(F)c2)C=Cc2c(/c(=N\C#N)c3cc4c(cc23)/c(=N/C#N)c2cc(-c3cc(F)cc(F)c3)ccc24)C1.
What is the InChIKey of [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is UATBYFUJEODYQC-TVSHKZENSA-N. The full InChI is InChI=1S/C35H18F4N4/c1-35(20-9-23(38)12-24(39)10-20)5-4-26-28-14-30-27(13-31(28)34(43-17-41)32(26)15-35)25-3-2-18(8-29(25)33(30)42-16-40)19-6-21(36)11-22(37)7-19/h2-14H,15H2,1H3/b42-33+,43-34-.
What are the key properties of [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 570.55 g/mol, XLogP of 7.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyanoimino-2,8-bis(3,5-difluorophenyl)-2-methyl-1H-indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 130459877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).