[(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide

C28H14N4 — CID 58509829

IUPAC[(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2ccccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4ccccc4c3cc12
InChIInChI=1S/C28H14N4/c1-30-32-27-21-14-8-6-12-19(21)25-23(27)15-22-18-11-5-7-13-20(18)28(31-16-29)26(22)24(25)17-9-3-2-4-10-17/h2-15H/b31-28+,32-27+
InChIKeyDXLYQFQNESHDHN-PHJBWQIVSA-N
MW406.45 g/mol
LogP5.96
Rot. Bonds1

About [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide

[(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide (PubChem CID 58509829) has the molecular formula C28H14N4 and a molecular weight of 406.45 g/mol. Its IUPAC name is [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide.

Molecular Properties

Compound Name[(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
PubChem CID58509829
Molecular FormulaC28H14N4
Molecular Weight406.45 g/mol
Exact Mass406.12
IUPAC Name[(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide
SMILES[C-]#[N+]/N=c1\c2ccccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4ccccc4c3cc12
InChIInChI=1S/C28H14N4/c1-30-32-27-21-14-8-6-12-19(21)25-23(27)15-22-18-11-5-7-13-20(18)28(31-16-29)26(22)24(25)17-9-3-2-4-10-17/h2-15H/b31-28+,32-27+
InChIKeyDXLYQFQNESHDHN-PHJBWQIVSA-N
XLogP5.96
TPSA52.87 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.96
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 [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?
The IUPAC name of [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide (CID 58509829) is [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide.
What is the SMILES notation for [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?
The canonical SMILES for [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide is [C-]#[N+]/N=c1\c2ccccc2c2c(-c3ccccc3)c3/c(=N/C#N)c4ccccc4c3cc12.
What is the InChIKey of [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?
The InChIKey is DXLYQFQNESHDHN-PHJBWQIVSA-N. The full InChI is InChI=1S/C28H14N4/c1-30-32-27-21-14-8-6-12-19(21)25-23(27)15-22-18-11-5-7-13-20(18)28(31-16-29)26(22)24(25)17-9-3-2-4-10-17/h2-15H/b31-28+,32-27+.
What are the key properties of [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide?
[(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide has a molecular weight of 406.45 g/mol, XLogP of 5.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(12E)-12-isocyanoimino-5-phenylindeno[1,2-b]fluoren-6-ylidene]cyanamide is sourced from PubChem (CID 58509829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).