4-(4,9-dicyanoperylen-3-yl)butanoic acid

C26H16N2O2 — CID 155195590

IUPAC4-(4,9-dicyanoperylen-3-yl)butanoic acid
SMILESN#Cc1ccc2c3ccc(C#N)c4c(CCCC(=O)O)ccc(c5cccc1c25)c43
InChIInChI=1S/C26H16N2O2/c27-13-16-8-11-20-22-12-9-17(14-28)24-15(3-1-6-23(29)30)7-10-21(26(22)24)19-5-2-4-18(16)25(19)20/h2,4-5,7-12H,1,3,6H2,(H,29,30)
InChIKeyVYUWQBDHWOBWHZ-UHFFFAOYSA-N
MW388.43 g/mol
LogP5.89
Rot. Bonds4

About 4-(4,9-dicyanoperylen-3-yl)butanoic acid

4-(4,9-dicyanoperylen-3-yl)butanoic acid (PubChem CID 155195590) has the molecular formula C26H16N2O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-(4,9-dicyanoperylen-3-yl)butanoic acid.

Molecular Properties

Compound Name4-(4,9-dicyanoperylen-3-yl)butanoic acid
PubChem CID155195590
Molecular FormulaC26H16N2O2
Molecular Weight388.43 g/mol
Exact Mass388.12
IUPAC Name4-(4,9-dicyanoperylen-3-yl)butanoic acid
SMILESN#Cc1ccc2c3ccc(C#N)c4c(CCCC(=O)O)ccc(c5cccc1c25)c43
InChIInChI=1S/C26H16N2O2/c27-13-16-8-11-20-22-12-9-17(14-28)24-15(3-1-6-23(29)30)7-10-21(26(22)24)19-5-2-4-18(16)25(19)20/h2,4-5,7-12H,1,3,6H2,(H,29,30)
InChIKeyVYUWQBDHWOBWHZ-UHFFFAOYSA-N
XLogP5.89
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.43
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4,5,15,16-tetracyano-3,6,14,17-tetrazahexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8,10,12(24),13,15,17,19(23),20-dodecaen-9-yl)butanoic acid
CID 89057627
13-perylen-3-yltridecanoic acid
CID 71347967
2-methylbutanoic acid;perylene-3,10-dicarbonitrile
CID 159353664
4-pyren-1-ylbutanoic acid
CID 158173508
2-[1-(2-amino-2-oxoethyl)-9-cyanoperylen-2-yl]acetic acid
CID 152622907
4-(4,5-dioxopyren-1-yl)butanoic acid
CID 174341530
15,17-dioxo-16-oxahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2(23),3,5,7,9,11(21),12,14(22),18-decaene-5-carbonitrile
CID 58729225
carbamoylurea;perylene-3-carbonitrile
CID 87962233
(Z)-18-pyren-1-yloctadec-9-enoic acid
CID 141412763
3,10-diphenyloctacyclo[13.12.2.116,20.02,11.04,9.012,28.025,29.024,30]triaconta-1(28),2,4,6,8,10,12,14,16(30),17,19,21,23,25(29),26-pentadecaene-19-carbonitrile
CID 20749544
2-[(4,5-dicyanonaphthalen-1-yl)amino]acetic acid
CID 71818201
5-(12-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)pentan-2-one
CID 175739352

Frequently Asked Questions

What is the IUPAC name of 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
The IUPAC name of 4-(4,9-dicyanoperylen-3-yl)butanoic acid (CID 155195590) is 4-(4,9-dicyanoperylen-3-yl)butanoic acid.
What is the SMILES notation for 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
The canonical SMILES for 4-(4,9-dicyanoperylen-3-yl)butanoic acid is N#Cc1ccc2c3ccc(C#N)c4c(CCCC(=O)O)ccc(c5cccc1c25)c43.
What is the InChIKey of 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
The InChIKey is VYUWQBDHWOBWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O2/c27-13-16-8-11-20-22-12-9-17(14-28)24-15(3-1-6-23(29)30)7-10-21(26(22)24)19-5-2-4-18(16)25(19)20/h2,4-5,7-12H,1,3,6H2,(H,29,30).
What are the key properties of 4-(4,9-dicyanoperylen-3-yl)butanoic acid?
4-(4,9-dicyanoperylen-3-yl)butanoic acid has a molecular weight of 388.43 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,9-dicyanoperylen-3-yl)butanoic acid is sourced from PubChem (CID 155195590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).