(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile

C29H29N3 — CID 123469260

IUPAC(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(\C=C\C1=C2N(CCCC)c3ccccc3C2(C)CCC1)c1ccccc1
InChIInChI=1S/C29H29N3/c1-4-5-20-32-27-16-10-9-15-25(27)29(2)19-11-14-23(28(29)32)17-18-24(26(21-30)31-3)22-12-7-6-8-13-22/h6-10,12-13,15-18H,4-5,11,14,19-20H2,1-2H3/b18-17+,26-24+
InChIKeyDLNWSVWUSIXZLX-FAWJACLCSA-N
MW419.57 g/mol
LogP7.41
Rot. Bonds6

About (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile

(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile (PubChem CID 123469260) has the molecular formula C29H29N3 and a molecular weight of 419.57 g/mol. Its IUPAC name is (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile.

Molecular Properties

Compound Name(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile
PubChem CID123469260
Molecular FormulaC29H29N3
Molecular Weight419.57 g/mol
Exact Mass419.24
IUPAC Name(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile
SMILES[C-]#[N+]/C(C#N)=C(\C=C\C1=C2N(CCCC)c3ccccc3C2(C)CCC1)c1ccccc1
InChIInChI=1S/C29H29N3/c1-4-5-20-32-27-16-10-9-15-25(27)29(2)19-11-14-23(28(29)32)17-18-24(26(21-30)31-3)22-12-7-6-8-13-22/h6-10,12-13,15-18H,4-5,11,14,19-20H2,1-2H3/b18-17+,26-24+
InChIKeyDLNWSVWUSIXZLX-FAWJACLCSA-N
XLogP7.41
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.57
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[(2Z)-2-[[(4aR)-9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile
CID 121399510
2-[4-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)-1-cyanoethylidene]cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CID 177470554
2-[(5E)-5-[(4a,9-dimethyl-3,4-dihydro-2H-carbazol-1-yl)methylidene]-4-phenyl-1,3-thiazol-2-ylidene]propanedinitrile
CID 88953976
(2E,6E)-2,6-bis(1-butyl-3,3-dimethylindol-2-ylidene)cyclohexan-1-one
CID 58659962
(2E)-5-[5-[2-[5-[2-[4-(diethylamino)phenyl]ethenyl]-3,4-dimethylthiophen-2-yl]ethenyl]-3,4-dimethylthiophen-2-yl]-2-isocyano-3-phenylpenta-2,4-dienenitrile;fluoromethane;molecular fluorine
CID 91528608
[(2E,5E)-2,5-bis[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopentylidene]-diphenylazanium
CID 59429078
8-[2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6,10-dioxaspiro[4.5]decane-7,9-dione
CID 123956019
(2E)-2-[(6E)-5-[(2E)-2-(1-butyl-3,3-dimethylindol-2-ylidene)ethylidene]-6-[cyano(isocyano)methylidene]-2,2-dimethyl-1,3-dioxan-4-ylidene]-2-isocyanoacetonitrile;propan-2-yl 4-[[(2E)-2-[2-(4,6-dioxospiro[1,3-dioxane-2,2'-adamantane]-5-ylidene)ethylidene]-3,3-dimethylindol-1-yl]methyl]benzoate
CID 158825731
(1E,3E)-1,3-bis(1-butyl-3,3-dimethylindol-2-ylidene)inden-2-one
CID 59869602
8-[(2E)-2-[(2E)-2-[3-[(E)-2-carboxy-2-cyanoethenyl]-2-chloro-5-ethylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dioctylindol-1-yl]octanoic acid
CID 177403006
2,4-bis[(E)-(3,3-dimethyl-1-octadecylindol-2-ylidene)methyl]cyclobutane-1,3-dione
CID 177396907
(2'Z)-2'-[(2E)-4-[1-(2-pentoxyphenyl)cyclohexyl]penta-2,4-dienylidene]-1'-pentylspiro[cyclohexane-1,3'-indole]
CID 144615714

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile?
The IUPAC name of (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile (CID 123469260) is (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile.
What is the SMILES notation for (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile?
The canonical SMILES for (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile is [C-]#[N+]/C(C#N)=C(\C=C\C1=C2N(CCCC)c3ccccc3C2(C)CCC1)c1ccccc1.
What is the InChIKey of (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile?
The InChIKey is DLNWSVWUSIXZLX-FAWJACLCSA-N. The full InChI is InChI=1S/C29H29N3/c1-4-5-20-32-27-16-10-9-15-25(27)29(2)19-11-14-23(28(29)32)17-18-24(26(21-30)31-3)22-12-7-6-8-13-22/h6-10,12-13,15-18H,4-5,11,14,19-20H2,1-2H3/b18-17+,26-24+.
What are the key properties of (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile?
(2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile has a molecular weight of 419.57 g/mol, XLogP of 7.41, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(9-butyl-4a-methyl-3,4-dihydro-2H-carbazol-1-yl)-2-isocyano-3-phenylpenta-2,4-dienenitrile is sourced from PubChem (CID 123469260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).