2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile

C34H20Br4N4O4 — CID 159413043

IUPAC2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile
SMILESBrc1cc(Br)cc(C2(c3cc(Br)cc(Br)c3)OCCO2)c1.[C-]#[N+]c1cc(C#N)cc(C2(c3cc(C#N)cc(C#N)c3)OCCO2)c1
InChIInChI=1S/C19H10N4O2.C15H10Br4O2/c1-23-18-8-15(12-22)7-17(9-18)19(24-2-3-25-19)16-5-13(10-20)4-14(6-16)11-21;16-11-3-9(4-12(17)7-11)15(20-1-2-21-15)10-5-13(18)8-14(19)6-10/h4-9H,2-3H2;3-8H,1-2H2
InChIKeyLOUWLBYDCINGOJ-UHFFFAOYSA-N
MW868.17 g/mol
LogP9.08
Rot. Bonds4

About 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile

2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 159413043) has the molecular formula C34H20Br4N4O4 and a molecular weight of 868.17 g/mol. Its IUPAC name is 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile
PubChem CID159413043
Molecular FormulaC34H20Br4N4O4
Molecular Weight868.17 g/mol
Exact Mass863.82
IUPAC Name2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile
SMILESBrc1cc(Br)cc(C2(c3cc(Br)cc(Br)c3)OCCO2)c1.[C-]#[N+]c1cc(C#N)cc(C2(c3cc(C#N)cc(C#N)c3)OCCO2)c1
InChIInChI=1S/C19H10N4O2.C15H10Br4O2/c1-23-18-8-15(12-22)7-17(9-18)19(24-2-3-25-19)16-5-13(10-20)4-14(6-16)11-21;16-11-3-9(4-12(17)7-11)15(20-1-2-21-15)10-5-13(18)8-14(19)6-10/h4-9H,2-3H2;3-8H,1-2H2
InChIKeyLOUWLBYDCINGOJ-UHFFFAOYSA-N
XLogP9.08
TPSA112.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.17
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
CID 158152650
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile
CID 58299044
3-isocyano-5-methylbenzonitrile
CID 58369567
3-(bromomethyl)-5-isocyanobenzonitrile
CID 58369533
5-[3,4-bis(3-cyano-5-isocyanophenyl)-2,5-dideuterio-6-(3,5-dicyanophenyl)phenyl]benzene-1,3-dicarbonitrile
CID 176589195
3-bromo-5-cyanobenzenediazonium tetrafluoroborate
CID 10589998
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
ethane;3-isocyanobenzonitrile
CID 91199216
3-bromo-5-[(4-methyloxan-4-yl)amino]benzonitrile
CID 102817409
6-bromospiro[2,4-dihydro-1,5-benzodioxepine-3,1'-cyclopropane]-8-carbonitrile
CID 117449394
5-[3-[(3Z,6E)-3,6-bis[cyano(isocyano)methylidene]-4-[3-(3-cyano-5-isocyanophenyl)-5-fluorophenyl]cyclohexa-1,4-dien-1-yl]-5-fluorophenyl]benzene-1,3-dicarbonitrile
CID 123830283
3-[6-(3-cyano-5-isocyanophenyl)quinoxalino[2,3-a]phenazin-7-yl]-5-isocyanobenzonitrile
CID 166038644

Frequently Asked Questions

What is the IUPAC name of 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile (CID 159413043) is 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile is Brc1cc(Br)cc(C2(c3cc(Br)cc(Br)c3)OCCO2)c1.[C-]#[N+]c1cc(C#N)cc(C2(c3cc(C#N)cc(C#N)c3)OCCO2)c1.
What is the InChIKey of 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile?
The InChIKey is LOUWLBYDCINGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10N4O2.C15H10Br4O2/c1-23-18-8-15(12-22)7-17(9-18)19(24-2-3-25-19)16-5-13(10-20)4-14(6-16)11-21;16-11-3-9(4-12(17)7-11)15(20-1-2-21-15)10-5-13(18)8-14(19)6-10/h4-9H,2-3H2;3-8H,1-2H2.
What are the key properties of 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile?
2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 868.17 g/mol, XLogP of 9.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(3,5-dibromophenyl)-1,3-dioxolane;5-[2-(3-cyano-5-isocyanophenyl)-1,3-dioxolan-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 159413043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).