2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile

C30H22N4O2 — CID 102227844

IUPAC2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile
SMILESCOc1ccc(Nc2ccc3c(c2)C(=C(C#N)C#N)c2cc(Nc4ccc(OC)cc4)ccc2-3)cc1
InChIInChI=1S/C30H22N4O2/c1-35-24-9-3-20(4-10-24)33-22-7-13-26-27-14-8-23(34-21-5-11-25(36-2)12-6-21)16-29(27)30(28(26)15-22)19(17-31)18-32/h3-16,33-34H,1-2H3
InChIKeyIZBIDNQTOBEVNN-UHFFFAOYSA-N
MW470.53 g/mol
LogP7.02
Rot. Bonds6

About 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile

2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile (PubChem CID 102227844) has the molecular formula C30H22N4O2 and a molecular weight of 470.53 g/mol. Its IUPAC name is 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile
PubChem CID102227844
Molecular FormulaC30H22N4O2
Molecular Weight470.53 g/mol
Exact Mass470.17
IUPAC Name2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile
SMILESCOc1ccc(Nc2ccc3c(c2)C(=C(C#N)C#N)c2cc(Nc4ccc(OC)cc4)ccc2-3)cc1
InChIInChI=1S/C30H22N4O2/c1-35-24-9-3-20(4-10-24)33-22-7-13-26-27-14-8-23(34-21-5-11-25(36-2)12-6-21)16-29(27)30(28(26)15-22)19(17-31)18-32/h3-16,33-34H,1-2H3
InChIKeyIZBIDNQTOBEVNN-UHFFFAOYSA-N
XLogP7.02
TPSA90.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile?
The IUPAC name of 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile (CID 102227844) is 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile.
What is the SMILES notation for 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile?
The canonical SMILES for 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile is COc1ccc(Nc2ccc3c(c2)C(=C(C#N)C#N)c2cc(Nc4ccc(OC)cc4)ccc2-3)cc1.
What is the InChIKey of 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile?
The InChIKey is IZBIDNQTOBEVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O2/c1-35-24-9-3-20(4-10-24)33-22-7-13-26-27-14-8-23(34-21-5-11-25(36-2)12-6-21)16-29(27)30(28(26)15-22)19(17-31)18-32/h3-16,33-34H,1-2H3.
What are the key properties of 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile?
2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile has a molecular weight of 470.53 g/mol, XLogP of 7.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,7-bis(4-methoxyanilino)fluoren-9-ylidene]propanedinitrile is sourced from PubChem (CID 102227844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).