(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione

C24H24N2O2 — CID 57338347

IUPAC(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione
SMILESC#C/C=C1/c2cc3c(cc2C(=O)N1CCCC)C(=O)N(CCCC)/C3=C\C#C
InChIInChI=1S/C24H24N2O2/c1-5-9-13-25-21(11-7-3)17-15-18-20(16-19(17)23(25)27)24(28)26(14-10-6-2)22(18)12-8-4/h3-4,11-12,15-16H,5-6,9-10,13-14H2,1-2H3/b21-11-,22-12-
InChIKeyVIBPRCZIRYNMIF-IINORCHSSA-N
MW372.47 g/mol
LogP4.15
Rot. Bonds6

About (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione

(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione (PubChem CID 57338347) has the molecular formula C24H24N2O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione.

Molecular Properties

Compound Name(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione
PubChem CID57338347
Molecular FormulaC24H24N2O2
Molecular Weight372.47 g/mol
Exact Mass372.18
IUPAC Name(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione
SMILESC#C/C=C1/c2cc3c(cc2C(=O)N1CCCC)C(=O)N(CCCC)/C3=C\C#C
InChIInChI=1S/C24H24N2O2/c1-5-9-13-25-21(11-7-3)17-15-18-20(16-19(17)23(25)27)24(28)26(14-10-6-2)22(18)12-8-4/h3-4,11-12,15-16H,5-6,9-10,13-14H2,1-2H3/b21-11-,22-12-
InChIKeyVIBPRCZIRYNMIF-IINORCHSSA-N
XLogP4.15
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5,6-dibromo-2-butylisoindole-1,3-dione
CID 167440985
(3Z)-2-butyl-3-[(4-ethynylphenyl)methylidene]isoindol-1-one
CID 57337077
2-butyl-5-(methylamino)isoindole-1,3-dione
CID 117006264
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
7,18-dibutyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 139206036
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
11,14,22,26-tetrachloro-7,18-dioctyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2(26),3,5(25),9,11,13,15,20,23-decaene-6,8,17,19-tetrone
CID 91024959
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-butyl-2-ethylthieno[2,3-c]pyrrole-4,6-dione
CID 123154585
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
2-butyl-N-methyl-1,3-dioxoisoindole-5-carboxamide
CID 47099803

Frequently Asked Questions

What is the IUPAC name of (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione?
The IUPAC name of (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione (CID 57338347) is (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione.
What is the SMILES notation for (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione?
The canonical SMILES for (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione is C#C/C=C1/c2cc3c(cc2C(=O)N1CCCC)C(=O)N(CCCC)/C3=C\C#C.
What is the InChIKey of (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione?
The InChIKey is VIBPRCZIRYNMIF-IINORCHSSA-N. The full InChI is InChI=1S/C24H24N2O2/c1-5-9-13-25-21(11-7-3)17-15-18-20(16-19(17)23(25)27)24(28)26(14-10-6-2)22(18)12-8-4/h3-4,11-12,15-16H,5-6,9-10,13-14H2,1-2H3/b21-11-,22-12-.
What are the key properties of (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione?
(3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione has a molecular weight of 372.47 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5Z)-2,6-dibutyl-3,5-bis(prop-2-ynylidene)pyrrolo[3,4-f]isoindole-1,7-dione is sourced from PubChem (CID 57338347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).