4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile

C25H29Br2N3S2 — CID 132601077

IUPAC4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
SMILESCCCCCCc1cc(-c2cc(-c3cc(CCCCCC)c(Br)s3)nc(C#N)n2)sc1Br
InChIInChI=1S/C25H29Br2N3S2/c1-3-5-7-9-11-17-13-21(31-24(17)26)19-15-20(30-23(16-28)29-19)22-14-18(25(27)32-22)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyHJVHJSQGZYHSGX-UHFFFAOYSA-N
MW595.47 g/mol
LogP9.58
Rot. Bonds12

About 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile

4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile (PubChem CID 132601077) has the molecular formula C25H29Br2N3S2 and a molecular weight of 595.47 g/mol. Its IUPAC name is 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
PubChem CID132601077
Molecular FormulaC25H29Br2N3S2
Molecular Weight595.47 g/mol
Exact Mass593.02
IUPAC Name4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile
SMILESCCCCCCc1cc(-c2cc(-c3cc(CCCCCC)c(Br)s3)nc(C#N)n2)sc1Br
InChIInChI=1S/C25H29Br2N3S2/c1-3-5-7-9-11-17-13-21(31-24(17)26)19-15-20(30-23(16-28)29-19)22-14-18(25(27)32-22)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3
InChIKeyHJVHJSQGZYHSGX-UHFFFAOYSA-N
XLogP9.58
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.47
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[6-(5-bromo-4-octylthiophen-2-yl)naphthalen-2-yl]-3-octylthiophene
CID 141251586
[4-(5-bromo-4-hexylthiophen-2-yl)phenyl]-trimethoxysilane
CID 59244133
2,6-bis(5-bromo-4-dodecylthiophen-2-yl)-[1,3]oxazolo[5,4-f][1,3]benzoxazole
CID 90407301
2-bromo-3-(5-bromo-4-hexylthiophen-2-yl)-5-iodothiophene
CID 132549369
2-bromo-5-[5-[5-[5-[5-(5-bromo-4-hexylthiophen-2-yl)-3-hexylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-hexylthiophen-2-yl]-3-hexylthiophene
CID 102588392
5-(5-bromo-4-icosylthiophen-2-yl)-7-(5-bromo-4-methylthiophen-2-yl)-2,3-di(icosyl)thieno[3,4-b]pyrazine
CID 89349036
5,8-bis(5-bromo-4-hexadecylthiophen-2-yl)-2,3-bis(4-octoxyphenyl)quinoxaline
CID 102130923
2-bromo-3-dodecyl-5-(3-phenylthiophen-2-yl)thiophene
CID 11027364
4,10-bis(5-bromo-4-dodecylthiophen-2-yl)-5,9-didodecyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-7-one
CID 87158309
4,7-bis[5-(5-bromo-4-octylthiophen-2-yl)-4-octylthiophen-2-yl]-5,6-difluoro-2,1,3-benzothiadiazole
CID 88879922
4,5-diheptylbenzene-1,2-dicarbonitrile
CID 10947312
5-(3-fluoro-4-heptylphenyl)pyrimidine-2-carbonitrile
CID 21270880

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile?
The IUPAC name of 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile (CID 132601077) is 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile.
What is the SMILES notation for 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile?
The canonical SMILES for 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile is CCCCCCc1cc(-c2cc(-c3cc(CCCCCC)c(Br)s3)nc(C#N)n2)sc1Br.
What is the InChIKey of 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile?
The InChIKey is HJVHJSQGZYHSGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Br2N3S2/c1-3-5-7-9-11-17-13-21(31-24(17)26)19-15-20(30-23(16-28)29-19)22-14-18(25(27)32-22)12-10-8-6-4-2/h13-15H,3-12H2,1-2H3.
What are the key properties of 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile?
4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile has a molecular weight of 595.47 g/mol, XLogP of 9.58, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(5-bromo-4-hexylthiophen-2-yl)pyrimidine-2-carbonitrile is sourced from PubChem (CID 132601077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).