6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one

C29H35N3O2 — CID 11669733

IUPAC6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C1C=C(N(C)C)C=CC1=O
InChIInChI=1S/C29H35N3O2/c1-7-31(8-2)21-11-14-23-27(18-21)34-28-19-22(32(9-3)10-4)12-15-24(28)29(23)25-17-20(30(5)6)13-16-26(25)33/h11-19H,7-10H2,1-6H3
InChIKeyYNJWVVGEXNNDAH-UHFFFAOYSA-N
MW457.62 g/mol
LogP5.87
Rot. Bonds7

About 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one

6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one (PubChem CID 11669733) has the molecular formula C29H35N3O2 and a molecular weight of 457.62 g/mol. Its IUPAC name is 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
PubChem CID11669733
Molecular FormulaC29H35N3O2
Molecular Weight457.62 g/mol
Exact Mass457.27
IUPAC Name6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C1C=C(N(C)C)C=CC1=O
InChIInChI=1S/C29H35N3O2/c1-7-31(8-2)21-11-14-23-27(18-21)34-28-19-22(32(9-3)10-4)12-15-24(28)29(23)25-17-20(30(5)6)13-16-26(25)33/h11-19H,7-10H2,1-6H3
InChIKeyYNJWVVGEXNNDAH-UHFFFAOYSA-N
XLogP5.87
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.62
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(6Z)-3-(diethylamino)-6-[3-[4-(diethylamino)-2-hydroxyphenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,4-dien-1-one
CID 6193928
N,N-diethyl-6-methylidene-9-(4-methylphenyl)xanthen-3-amine
CID 146319603
2-[3,6-bis(diethylamino)-3H-xanthen-9-yl]benzoic acid
CID 59411965
ethyl (2E)-2-cyano-2-[7-(diethylamino)-4-methylchromen-2-ylidene]acetate
CID 22892551
CID 136683407
CID 136683407
7-(diethylamino)-4-methyl-1H-naphthalen-2-one
CID 146187300
5-[3,6-bis(diethylamino)xanthen-9-ylidene]benzotriazole-4-carboxylic acid
CID 122174015
6-[3,6-bis(dimethylamino)xanthen-9-ylidene]-3-(2-iodoacetyl)iminocyclohexa-1,4-diene-1-carboxylic acid
CID 171380585
3,7-bis(diethylamino)-N,N-diethylphenoxazine-10-carboxamide
CID 102485913
N,N-diethyl-6-methylidenexanthen-3-amine
CID 90961731
3',6'-bis(diethylamino)-N,N-dimethyl-3-oxospiro[isoindole-1,9'-xanthene]-2-sulfonamide
CID 146670380
3',6'-bis(diethylamino)-2-(2-iodoethyl)spiro[isoindole-3,9'-xanthene]-1-one
CID 42612740

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one?
The IUPAC name of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one (CID 11669733) is 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one is CCN(CC)c1ccc2c(c1)Oc1cc(N(CC)CC)ccc1C2=C1C=C(N(C)C)C=CC1=O.
What is the InChIKey of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one?
The InChIKey is YNJWVVGEXNNDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2/c1-7-31(8-2)21-11-14-23-27(18-21)34-28-19-22(32(9-3)10-4)12-15-24(28)29(23)25-17-20(30(5)6)13-16-26(25)33/h11-19H,7-10H2,1-6H3.
What are the key properties of 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one?
6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one has a molecular weight of 457.62 g/mol, XLogP of 5.87, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-bis(diethylamino)xanthen-9-ylidene]-4-(dimethylamino)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 11669733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).