[6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide

C37H27F3N2 — CID 145280805

IUPAC[6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide
SMILESCC1C=CC=CC1C1=C2C(=C(c3ccccc3)/C1=N/C#N)C1(C)CC=C(c3ccc(C(F)(F)F)cc3)c3cccc2c31
InChIInChI=1S/C37H27F3N2/c1-22-9-6-7-12-26(22)32-31-29-14-8-13-28-27(23-15-17-25(18-16-23)37(38,39)40)19-20-36(2,33(28)29)34(31)30(35(32)42-21-41)24-10-4-3-5-11-24/h3-19,22,26H,20H2,1-2H3/b42-35-
InChIKeyMARCFUVYESHZKB-LLRJKHIDSA-N
MW556.63 g/mol
LogP9.33
Rot. Bonds3

About [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide

[6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide (PubChem CID 145280805) has the molecular formula C37H27F3N2 and a molecular weight of 556.63 g/mol. Its IUPAC name is [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide.

Molecular Properties

Compound Name[6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide
PubChem CID145280805
Molecular FormulaC37H27F3N2
Molecular Weight556.63 g/mol
Exact Mass556.21
IUPAC Name[6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide
SMILESCC1C=CC=CC1C1=C2C(=C(c3ccccc3)/C1=N/C#N)C1(C)CC=C(c3ccc(C(F)(F)F)cc3)c3cccc2c31
InChIInChI=1S/C37H27F3N2/c1-22-9-6-7-12-26(22)32-31-29-14-8-13-28-27(23-15-17-25(18-16-23)37(38,39)40)19-20-36(2,33(28)29)34(31)30(35(32)42-21-41)24-10-4-3-5-11-24/h3-19,22,26H,20H2,1-2H3/b42-35-
InChIKeyMARCFUVYESHZKB-LLRJKHIDSA-N
XLogP9.33
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.63
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509759
[(12E)-12-isocyanoimino-2-(3-methylphenyl)-11-phenyl-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
CID 58509760
[(6E)-6-isocyanoimino-8-(4-methylphenyl)-2-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509769
[(12E)-12-isocyanoimino-5-(4-methylphenyl)-11-[4-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
CID 58509770
[(6E)-8-(3-fluoro-4-methylphenyl)-2-[3-fluoro-4-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509772
[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509777
[(6E)-6-isocyanoimino-8-naphthalen-1-yl-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509801
[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509802
[(6E)-2,8-bis(4-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509811
[(12E)-12-isocyanoimino-2-(3-methylphenyl)-8-[3-(trifluoromethyl)phenyl]indeno[1,2-b]fluoren-6-ylidene]cyanamide
CID 58509818
[(6E)-6-isocyanoimino-8-(4-phenylphenyl)-2-(trifluoromethyl)indeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509827
[(6E)-8-(4-fluoro-3-methylphenyl)-2-[4-fluoro-3-(trifluoromethyl)phenyl]-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509835

Frequently Asked Questions

What is the IUPAC name of [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
The IUPAC name of [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide (CID 145280805) is [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide.
What is the SMILES notation for [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
The canonical SMILES for [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide is CC1C=CC=CC1C1=C2C(=C(c3ccccc3)/C1=N/C#N)C1(C)CC=C(c3ccc(C(F)(F)F)cc3)c3cccc2c31.
What is the InChIKey of [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
The InChIKey is MARCFUVYESHZKB-LLRJKHIDSA-N. The full InChI is InChI=1S/C37H27F3N2/c1-22-9-6-7-12-26(22)32-31-29-14-8-13-28-27(23-15-17-25(18-16-23)37(38,39)40)19-20-36(2,33(28)29)34(31)30(35(32)42-21-41)24-10-4-3-5-11-24/h3-19,22,26H,20H2,1-2H3/b42-35-.
What are the key properties of [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
[6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide has a molecular weight of 556.63 g/mol, XLogP of 9.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [6a-methyl-9-(6-methylcyclohexa-2,4-dien-1-yl)-7-phenyl-4-[4-(trifluoromethyl)phenyl]-6H-cyclopenta[a]acenaphthylen-8-ylidene]cyanamide is sourced from PubChem (CID 145280805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).