(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate

C29H29ClN3O- — CID 102498580

IUPAC(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate
SMILESCc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=N/C=C(\[O-])c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H30ClN3O/c1-18-13-20(3)27(21(4)14-18)32-11-12-33(28-22(5)15-19(2)16-23(28)6)29(32)31-17-26(34)24-7-9-25(30)10-8-24/h7-17,34H,1-6H3/p-1/b26-17-
InChIKeyOQXGRXNJLHEAGS-ONUIUJJFSA-M
MW471.02 g/mol
LogP6.03
Rot. Bonds4

About (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate

(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate (PubChem CID 102498580) has the molecular formula C29H29ClN3O- and a molecular weight of 471.02 g/mol. Its IUPAC name is (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate.

Molecular Properties

Compound Name(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate
PubChem CID102498580
Molecular FormulaC29H29ClN3O-
Molecular Weight471.02 g/mol
Exact Mass470.20
IUPAC Name(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate
SMILESCc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=N/C=C(\[O-])c2ccc(Cl)cc2)c(C)c1
InChIInChI=1S/C29H30ClN3O/c1-18-13-20(3)27(21(4)14-18)32-11-12-33(28-22(5)15-19(2)16-23(28)6)29(32)31-17-26(34)24-7-9-25(30)10-8-24/h7-17,34H,1-6H3/p-1/b26-17-
InChIKeyOQXGRXNJLHEAGS-ONUIUJJFSA-M
XLogP6.03
TPSA45.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.02
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate with MolForge

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Related Compounds

(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-phenylethenol
CID 102498583
1,3-bis(2,4,6-trimethylphenyl)imidazole-2-selone
CID 122228843
(NE)-N-[1-(4-chloro-2-methylphenyl)ethylidene]hydroxylamine
CID 22256023
4-chloro-N-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 14196464
N-[(Z)-1-(4-chlorophenyl)ethylideneamino]-2-(2,4-dimethylphenyl)acetamide
CID 92657750
1-(4-chlorophenyl)-2-(N,2,4-trimethylanilino)ethanone
CID 63566477
(Z)-1-(4-chlorophenyl)-4-methoxy-3,4-dioxobut-1-en-1-olate
CID 86311368
disodium;(3E,5Z)-6-(4-chlorophenyl)-6-oxido-2-oxohexa-3,5-dienoate
CID 11254955
(NE)-N-[1-(4-chlorophenyl)-2-(4-methylphenyl)sulfonylethylidene]hydroxylamine
CID 134852362
4-chloro-N-[5,7-dimethyl-3-(2-methylsulfanylethyl)-1,3-benzothiazol-2-ylidene]benzamide
CID 41125930
2-(4-chlorophenyl)sulfonyl-N-(3,5,7-trimethyl-1,3-benzothiazol-2-ylidene)acetamide
CID 7519858
2-[(4-chlorophenyl)methyl]-1,3,5-trimethylbenzene
CID 24763942

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate?
The IUPAC name of (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate (CID 102498580) is (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate.
What is the SMILES notation for (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate?
The canonical SMILES for (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate is Cc1cc(C)c(-n2ccn(-c3c(C)cc(C)cc3C)c2=N/C=C(\[O-])c2ccc(Cl)cc2)c(C)c1.
What is the InChIKey of (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate?
The InChIKey is OQXGRXNJLHEAGS-ONUIUJJFSA-M. The full InChI is InChI=1S/C29H30ClN3O/c1-18-13-20(3)27(21(4)14-18)32-11-12-33(28-22(5)15-19(2)16-23(28)6)29(32)31-17-26(34)24-7-9-25(30)10-8-24/h7-17,34H,1-6H3/p-1/b26-17-.
What are the key properties of (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate?
(Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate has a molecular weight of 471.02 g/mol, XLogP of 6.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[[1,3-bis(2,4,6-trimethylphenyl)imidazol-2-ylidene]amino]-1-(4-chlorophenyl)ethenolate is sourced from PubChem (CID 102498580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).