[(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium

C29H30N3+ — CID 177422965

IUPAC[(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)-c1c(cccc1N(C)C)/C2=C1\C=CC(=[N+](C)C)c2ccccc21
InChIInChI=1S/C29H30N3/c1-30(2)19-14-15-23-25(18-19)29-24(12-9-13-27(29)32(5)6)28(23)22-16-17-26(31(3)4)21-11-8-7-10-20(21)22/h7-18H,1-6H3/q+1
InChIKeyIWEGIFNZNODJHG-UHFFFAOYSA-N
MW420.58 g/mol
LogP5.39
Rot. Bonds2

About [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium

[(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium (PubChem CID 177422965) has the molecular formula C29H30N3+ and a molecular weight of 420.58 g/mol. Its IUPAC name is [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium.

Molecular Properties

Compound Name[(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium
PubChem CID177422965
Molecular FormulaC29H30N3+
Molecular Weight420.58 g/mol
Exact Mass420.24
IUPAC Name[(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium
SMILESCN(C)c1ccc2c(c1)-c1c(cccc1N(C)C)/C2=C1\C=CC(=[N+](C)C)c2ccccc21
InChIInChI=1S/C29H30N3/c1-30(2)19-14-15-23-25(18-19)29-24(12-9-13-27(29)32(5)6)28(23)22-16-17-26(31(3)4)21-11-8-7-10-20(21)22/h7-18H,1-6H3/q+1
InChIKeyIWEGIFNZNODJHG-UHFFFAOYSA-N
XLogP5.39
TPSA9.49 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.58
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium?
The IUPAC name of [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium (CID 177422965) is [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium.
What is the SMILES notation for [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium?
The canonical SMILES for [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium is CN(C)c1ccc2c(c1)-c1c(cccc1N(C)C)/C2=C1\C=CC(=[N+](C)C)c2ccccc21.
What is the InChIKey of [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium?
The InChIKey is IWEGIFNZNODJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N3/c1-30(2)19-14-15-23-25(18-19)29-24(12-9-13-27(29)32(5)6)28(23)22-16-17-26(31(3)4)21-11-8-7-10-20(21)22/h7-18H,1-6H3/q+1.
What are the key properties of [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium?
[(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium has a molecular weight of 420.58 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[3,5-bis(dimethylamino)fluoren-9-ylidene]naphthalen-1-ylidene]-dimethylazanium is sourced from PubChem (CID 177422965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).