[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide

C34H16F2N4 — CID 58509759

IUPAC[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cccc(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(F)c5)ccc4c3cc12
InChIInChI=1S/C34H16F2N4/c1-38-40-34-30-15-22(20-5-3-7-24(36)13-20)9-11-26(30)28-16-31-27(17-32(28)34)25-10-8-21(14-29(25)33(31)39-18-37)19-4-2-6-23(35)12-19/h2-17H/b39-33+,40-34+
InChIKeyVTZIUBNOIXYLHB-CFTRLRGZSA-N
MW518.53 g/mol
LogP7.90
Rot. Bonds2

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

[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (PubChem CID 58509759) has the molecular formula C34H16F2N4 and a molecular weight of 518.53 g/mol. Its IUPAC name is [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.

Molecular Properties

Compound Name[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
PubChem CID58509759
Molecular FormulaC34H16F2N4
Molecular Weight518.53 g/mol
Exact Mass518.13
IUPAC Name[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2cc(-c3cccc(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(F)c5)ccc4c3cc12
InChIInChI=1S/C34H16F2N4/c1-38-40-34-30-15-22(20-5-3-7-24(36)13-20)9-11-26(30)28-16-31-27(17-32(28)34)25-10-8-21(14-29(25)33(31)39-18-37)19-4-2-6-23(35)12-19/h2-17H/b39-33+,40-34+
InChIKeyVTZIUBNOIXYLHB-CFTRLRGZSA-N
XLogP7.90
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 57.90
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)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The IUPAC name of [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide (CID 58509759) is [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide.
What is the SMILES notation for [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The canonical SMILES for [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is [C-]#[N+]/N=c1\c2cc(-c3cccc(F)c3)ccc2c2cc3/c(=N/C#N)c4cc(-c5cccc(F)c5)ccc4c3cc12.
What is the InChIKey of [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
The InChIKey is VTZIUBNOIXYLHB-CFTRLRGZSA-N. The full InChI is InChI=1S/C34H16F2N4/c1-38-40-34-30-15-22(20-5-3-7-24(36)13-20)9-11-26(30)28-16-31-27(17-32(28)34)25-10-8-21(14-29(25)33(31)39-18-37)19-4-2-6-23(35)12-19/h2-17H/b39-33+,40-34+.
What are the key properties of [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide?
[(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide has a molecular weight of 518.53 g/mol, XLogP of 7.90, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(6E)-2,8-bis(3-fluorophenyl)-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide is sourced from PubChem (CID 58509759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).