2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile

C29H16Br2N2 — CID 147587390

IUPAC2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2cc(Br)ccc2C(c2ccccc2)(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C29H16Br2N2/c30-22-12-14-26-25(15-22)28(19(17-32)18-33)24-13-11-23(31)16-27(24)29(26,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16H
InChIKeyFXPPOBKHVSHDDE-UHFFFAOYSA-N
MW552.27 g/mol
LogP7.76
Rot. Bonds2

About 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile

2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile (PubChem CID 147587390) has the molecular formula C29H16Br2N2 and a molecular weight of 552.27 g/mol. Its IUPAC name is 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile.

Molecular Properties

Compound Name2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile
PubChem CID147587390
Molecular FormulaC29H16Br2N2
Molecular Weight552.27 g/mol
Exact Mass549.97
IUPAC Name2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile
SMILESN#CC(C#N)=C1c2cc(Br)ccc2C(c2ccccc2)(c2ccccc2)c2cc(Br)ccc21
InChIInChI=1S/C29H16Br2N2/c30-22-12-14-26-25(15-22)28(19(17-32)18-33)24-13-11-23(31)16-27(24)29(26,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16H
InChIKeyFXPPOBKHVSHDDE-UHFFFAOYSA-N
XLogP7.76
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.27
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'styrene_B(8)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

4-(2-bromo-9-phenylfluoren-9-yl)phenol
CID 146438862
2-bromo-10,10-diphenylspiro[anthracene-9,9'-fluorene]
CID 142567718
2-bromo-9-(4-methylphenyl)-9-phenylfluorene
CID 58174872
9-bromo-4-fluoro-7,7-diphenylbenzo[c]fluorene
CID 140964009
7-bromo-N,N,9,9-tetraphenylfluoren-2-amine
CID 118632342
CID 89138178
CID 89138178
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
10-bromo-7,7-diphenylbenzo[a]phenalene
CID 118532999
2'-bromo-9,9'-spirobi[fluorene]-2-carbonitrile
CID 118260232
2,6-dibromo-9-methyl-9-phenylfluorene
CID 167225075
4-[9-(4-aminophenyl)-3-bromofluoren-9-yl]aniline
CID 18790937
2-bromo-7-(2,3,4,5,6-pentadeuteriophenyl)-9,9-diphenylfluorene
CID 177098953

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile?
The IUPAC name of 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile (CID 147587390) is 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile.
What is the SMILES notation for 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile?
The canonical SMILES for 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile is N#CC(C#N)=C1c2cc(Br)ccc2C(c2ccccc2)(c2ccccc2)c2cc(Br)ccc21.
What is the InChIKey of 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile?
The InChIKey is FXPPOBKHVSHDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16Br2N2/c30-22-12-14-26-25(15-22)28(19(17-32)18-33)24-13-11-23(31)16-27(24)29(26,20-7-3-1-4-8-20)21-9-5-2-6-10-21/h1-16H.
What are the key properties of 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile?
2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile has a molecular weight of 552.27 g/mol, XLogP of 7.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dibromo-10,10-diphenylanthracen-9-ylidene)propanedinitrile is sourced from PubChem (CID 147587390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).