[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

C30H15F3N4 — CID 162567490

IUPAC[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCc1ccc2c(c1)/c(=N\C#N)c1cc3c(cc12)/c(=N/C#N)c1cc(-c2ccc(C(F)(F)F)cc2)ccc13
InChIInChI=1S/C30H15F3N4/c1-16-2-8-20-22-12-27-23(13-26(22)28(36-14-34)24(20)10-16)21-9-5-18(11-25(21)29(27)37-15-35)17-3-6-19(7-4-17)30(31,32)33/h2-13H,1H3/b36-28+,37-29+
InChIKeyCKILQMUVWMFKBB-AQLKTEAHSA-N
MW488.47 g/mol
LogP6.93
Rot. Bonds1

About [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide

[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 162567490) has the molecular formula C30H15F3N4 and a molecular weight of 488.47 g/mol. Its IUPAC name is [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID162567490
Molecular FormulaC30H15F3N4
Molecular Weight488.47 g/mol
Exact Mass488.12
IUPAC Name[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILESCc1ccc2c(c1)/c(=N\C#N)c1cc3c(cc12)/c(=N/C#N)c1cc(-c2ccc(C(F)(F)F)cc2)ccc13
InChIInChI=1S/C30H15F3N4/c1-16-2-8-20-22-12-27-23(13-26(22)28(36-14-34)24(20)10-16)21-9-5-18(11-25(21)29(27)37-15-35)17-3-6-19(7-4-17)30(31,32)33/h2-13H,1H3/b36-28+,37-29+
InChIKeyCKILQMUVWMFKBB-AQLKTEAHSA-N
XLogP6.93
TPSA72.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.47
LogP ≤ 56.93
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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Related Compounds

[10-cyanoimino-2,8-bis(trifluoromethyl)indeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 90206169
[2-fluoro-6-isocyanoimino-8-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91363734
[(6Z)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123831706
2-(4-methylphenyl)-8-[4-(trifluoromethyl)phenyl]indeno[2,1-b]fluorene-10,12-dione
CID 58518204
3-(4-methylphenyl)-10-[4-(trifluoromethyl)phenyl]picene
CID 58426560
[2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 91155803
[(6Z)-6-isocyanoimino-2,8-bis[4-(trifluoromethoxy)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 123218612
[8-[3,5-bis(trifluoromethyl)phenyl]-6-cyanoimino-2-[6-methyl-3,5-bis(trifluoromethyl)cyclohexa-1,3-dien-1-yl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 139501530
1-methyl-4-[4-[4-[4-(trifluoromethyl)phenyl]phenyl]phenyl]benzene
CID 59630308
(10-cyanoimino-2,8-dinaphthalen-2-ylindeno[2,1-b]fluoren-12-ylidene)cyanamide
CID 88884274
[6-isocyanoimino-2,8-bis[4-(trifluoromethyl)phenoxy]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 90740041
[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509801

Frequently Asked Questions

What is the IUPAC name of [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 162567490) is [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is Cc1ccc2c(c1)/c(=N\C#N)c1cc3c(cc12)/c(=N/C#N)c1cc(-c2ccc(C(F)(F)F)cc2)ccc13.
What is the InChIKey of [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is CKILQMUVWMFKBB-AQLKTEAHSA-N. The full InChI is InChI=1S/C30H15F3N4/c1-16-2-8-20-22-12-27-23(13-26(22)28(36-14-34)24(20)10-16)21-9-5-18(11-25(21)29(27)37-15-35)17-3-6-19(7-4-17)30(31,32)33/h2-13H,1H3/b36-28+,37-29+.
What are the key properties of [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide?
[6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 488.47 g/mol, XLogP of 6.93, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-cyanoimino-8-methyl-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 162567490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).