5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene

C30H16Br4N4 — CID 158152650

IUPAC5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
SMILESBrc1cc(Br)cc(Cc2cc(Br)cc(Br)c2)c1.[C-]#[N+]c1cc(C#N)cc(Cc2cc(C#N)cc(C#N)c2)c1
InChIInChI=1S/C17H8N4.C13H8Br4/c1-21-17-7-13(5-16(8-17)11-20)2-12-3-14(9-18)6-15(4-12)10-19;14-10-2-8(3-11(15)6-10)1-9-4-12(16)7-13(17)5-9/h3-8H,2H2;2-7H,1H2
InChIKeyFVHNPTGWZVEJFK-UHFFFAOYSA-N
MW752.10 g/mol
LogP9.77
Rot. Bonds4

About 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene

5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene (PubChem CID 158152650) has the molecular formula C30H16Br4N4 and a molecular weight of 752.10 g/mol. Its IUPAC name is 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene.

Molecular Properties

Compound Name5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
PubChem CID158152650
Molecular FormulaC30H16Br4N4
Molecular Weight752.10 g/mol
Exact Mass747.81
IUPAC Name5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene
SMILESBrc1cc(Br)cc(Cc2cc(Br)cc(Br)c2)c1.[C-]#[N+]c1cc(C#N)cc(Cc2cc(C#N)cc(C#N)c2)c1
InChIInChI=1S/C17H8N4.C13H8Br4/c1-21-17-7-13(5-16(8-17)11-20)2-12-3-14(9-18)6-15(4-12)10-19;14-10-2-8(3-11(15)6-10)1-9-4-12(16)7-13(17)5-9/h3-8H,2H2;2-7H,1H2
InChIKeyFVHNPTGWZVEJFK-UHFFFAOYSA-N
XLogP9.77
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.10
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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
CID 58299044
3-(bromomethyl)-5-isocyanobenzonitrile
CID 58369533
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
3-isocyano-5-methylbenzonitrile
CID 58369567
3-bromo-5-(2-bromoethyl)benzonitrile
CID 174679514
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
3-bromo-5-fluorobenzonitrile;(3-bromo-5-fluorophenyl)methanamine
CID 157132448
3-isocyano-5-[2-(9-phenylcarbazol-3-yl)ethyl]benzonitrile
CID 153484338
3-bromo-5-(3-chloro-2-oxopropyl)benzonitrile
CID 118832341
5-[4-[N,4-bis(3-cyano-5-isocyanophenyl)anilino]phenyl]benzene-1,3-dicarbonitrile
CID 169061473
ethane;3-isocyanobenzonitrile
CID 91199216

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene?
The IUPAC name of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene (CID 158152650) is 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene.
What is the SMILES notation for 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene?
The canonical SMILES for 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene is Brc1cc(Br)cc(Cc2cc(Br)cc(Br)c2)c1.[C-]#[N+]c1cc(C#N)cc(Cc2cc(C#N)cc(C#N)c2)c1.
What is the InChIKey of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene?
The InChIKey is FVHNPTGWZVEJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8N4.C13H8Br4/c1-21-17-7-13(5-16(8-17)11-20)2-12-3-14(9-18)6-15(4-12)10-19;14-10-2-8(3-11(15)6-10)1-9-4-12(16)7-13(17)5-9/h3-8H,2H2;2-7H,1H2.
What are the key properties of 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene?
5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene has a molecular weight of 752.10 g/mol, XLogP of 9.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-5-isocyanophenyl)methyl]benzene-1,3-dicarbonitrile;1,3-dibromo-5-[(3,5-dibromophenyl)methyl]benzene is sourced from PubChem (CID 158152650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).