buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene

C27H30N2 — CID 173419899

IUPACbuta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1ccccc1.C=CC#N.C=CC#N.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C9H10.C8H8.C4H6.2C3H3N/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-3-4-2;2*1-2-3-4/h3-7H,1H2,2H3;2-7H,1H2;3-4H,1-2H2;2*2H,1H2
InChIKeyRFFUQGZXSBMLSE-UHFFFAOYSA-N
MW382.55 g/mol
LogP7.80
Rot. Bonds3

About buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene

buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene (PubChem CID 173419899) has the molecular formula C27H30N2 and a molecular weight of 382.55 g/mol. Its IUPAC name is buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene.

Molecular Properties

Compound Namebuta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene
PubChem CID173419899
Molecular FormulaC27H30N2
Molecular Weight382.55 g/mol
Exact Mass382.24
IUPAC Namebuta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene
SMILESC=C(C)c1ccccc1.C=CC#N.C=CC#N.C=CC=C.C=Cc1ccccc1
InChIInChI=1S/C9H10.C8H8.C4H6.2C3H3N/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-3-4-2;2*1-2-3-4/h3-7H,1H2,2H3;2-7H,1H2;3-4H,1-2H2;2*2H,1H2
InChIKeyRFFUQGZXSBMLSE-UHFFFAOYSA-N
XLogP7.80
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.55
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylprop-2-enoic acid;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 67581817
bis(prop-1-en-2-ylbenzene);styrene
CID 157311042
1-phenylpyrrole-2,5-dione;prop-2-enenitrile;prop-1-en-2-ylbenzene;styrene
CID 170852302
prop-2-enenitrile;styrene
CID 69431186
buta-1,3-diene;2-methylprop-1-ene;styrene
CID 159487182
sodium;prop-2-enoic acid;prop-1-en-2-ylbenzene;styrene
CID 56843857
carbonic acid;prop-2-enenitrile;styrene
CID 69021114
buta-1,3-diene;butane-1,4-diol;prop-2-enenitrile;styrene
CID 175084510
buta-1,3-diene;ethene;ethenyl acetate;prop-2-enenitrile;styrene
CID 158015353
bis(buta-1,3-diene);2-methylbuta-1,3-diene;styrene
CID 175235906
2-aminoprop-2-enenitrile;buta-1,3-diene;styrene
CID 175257886
1,2-bis(ethenyl)benzene;methyl 2-methylprop-2-enoate;prop-2-enenitrile;styrene
CID 6454412

Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene?
The IUPAC name of buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene (CID 173419899) is buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene.
What is the SMILES notation for buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene?
The canonical SMILES for buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene is C=C(C)c1ccccc1.C=CC#N.C=CC#N.C=CC=C.C=Cc1ccccc1.
What is the InChIKey of buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene?
The InChIKey is RFFUQGZXSBMLSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10.C8H8.C4H6.2C3H3N/c1-8(2)9-6-4-3-5-7-9;1-2-8-6-4-3-5-7-8;1-3-4-2;2*1-2-3-4/h3-7H,1H2,2H3;2-7H,1H2;3-4H,1-2H2;2*2H,1H2.
What are the key properties of buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene?
buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene has a molecular weight of 382.55 g/mol, XLogP of 7.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene is sourced from PubChem (CID 173419899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).