[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

C38H20F6N4 — CID 58509802

IUPAC[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12
InChIInChI=1S/C38H20F6N4/c1-19-8-20(2)10-23(9-19)21-4-7-28-30-16-33-29(17-34(30)36(48-46-3)32(28)14-21)27-6-5-22(13-31(27)35(33)47-18-45)24-11-25(37(39,40)41)15-26(12-24)38(42,43)44/h4-17H,1-2H3/b47-35+,48-36+
InChIKeyHOOASPDMSLCSEV-MMXWPCHCSA-N
MW646.59 g/mol
LogP10.28
Rot. Bonds2

About [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509802) has the molecular formula C38H20F6N4 and a molecular weight of 646.59 g/mol. Its IUPAC name is [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID58509802
Molecular FormulaC38H20F6N4
Molecular Weight646.59 g/mol
Exact Mass646.16
IUPAC Name[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12
InChIInChI=1S/C38H20F6N4/c1-19-8-20(2)10-23(9-19)21-4-7-28-30-16-33-29(17-34(30)36(48-46-3)32(28)14-21)27-6-5-22(13-31(27)35(33)47-18-45)24-11-25(37(39,40)41)15-26(12-24)38(42,43)44/h4-17H,1-2H3/b47-35+,48-36+
InChIKeyHOOASPDMSLCSEV-MMXWPCHCSA-N
XLogP10.28
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.59
LogP ≤ 510.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509802) is [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cc(C)cc(C)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cc(C(F)(F)F)cc(C(F)(F)F)c5)ccc4c3cc12.
What is the InChIKey of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is HOOASPDMSLCSEV-MMXWPCHCSA-N. The full InChI is InChI=1S/C38H20F6N4/c1-19-8-20(2)10-23(9-19)21-4-7-28-30-16-33-29(17-34(30)36(48-46-3)32(28)14-21)27-6-5-22(13-31(27)35(33)47-18-45)24-11-25(37(39,40)41)15-26(12-24)38(42,43)44/h4-17H,1-2H3/b47-35+,48-36+.
What are the key properties of [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 646.59 g/mol, XLogP of 10.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2-[3,5-bis(trifluoromethyl)phenyl]-8-(3,5-dimethylphenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).