methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate

C31H25N5O2 — CID 102233615

IUPACmethyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(C)C)cc2)c2cccc(C(C)C)cc1-2
InChIInChI=1S/C31H25N5O2/c1-19(2)21-7-6-8-25-26(13-21)28(31(37)38-5)14-27(25)30(23(17-34)18-35)29(22(15-32)16-33)20-9-11-24(12-10-20)36(3)4/h6-14,19H,1-5H3
InChIKeyXJTGUSGRTNFWED-UHFFFAOYSA-N
MW499.57 g/mol
LogP6.07
Rot. Bonds6

About methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate

methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate (PubChem CID 102233615) has the molecular formula C31H25N5O2 and a molecular weight of 499.57 g/mol. Its IUPAC name is methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate.

Molecular Properties

Compound Namemethyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate
PubChem CID102233615
Molecular FormulaC31H25N5O2
Molecular Weight499.57 g/mol
Exact Mass499.20
IUPAC Namemethyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate
SMILESCOC(=O)c1cc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(C)C)cc2)c2cccc(C(C)C)cc1-2
InChIInChI=1S/C31H25N5O2/c1-19(2)21-7-6-8-25-26(13-21)28(31(37)38-5)14-27(25)30(23(17-34)18-35)29(22(15-32)16-33)20-9-11-24(12-10-20)36(3)4/h6-14,19H,1-5H3
InChIKeyXJTGUSGRTNFWED-UHFFFAOYSA-N
XLogP6.07
TPSA124.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate?
The IUPAC name of methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate (CID 102233615) is methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate.
What is the SMILES notation for methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate?
The canonical SMILES for methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate is COC(=O)c1cc(C(=C(C#N)C#N)C(=C(C#N)C#N)c2ccc(N(C)C)cc2)c2cccc(C(C)C)cc1-2.
What is the InChIKey of methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate?
The InChIKey is XJTGUSGRTNFWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O2/c1-19(2)21-7-6-8-25-26(13-21)28(31(37)38-5)14-27(25)30(23(17-34)18-35)29(22(15-32)16-33)20-9-11-24(12-10-20)36(3)4/h6-14,19H,1-5H3.
What are the key properties of methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate?
methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-propan-2-yl-3-[1,1,4,4-tetracyano-3-[4-(dimethylamino)phenyl]buta-1,3-dien-2-yl]azulene-1-carboxylate is sourced from PubChem (CID 102233615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).