dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine

C28H18Cl2N2Ni — CID 140654096

IUPACdichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine
SMILESCl[Ni]Cl.c1ccc(/N=c2/c(=N/c3ccccc3)c3cccc4ccc5cccc2c5c43)cc1
InChIInChI=1S/C28H18N2.2ClH.Ni/c1-3-11-21(12-4-1)29-27-23-15-7-9-19-17-18-20-10-8-16-24(26(20)25(19)23)28(27)30-22-13-5-2-6-14-22;;;/h1-18H;2*1H;/q;;;+2/p-2/b29-27+,30-28+;;;
InChIKeyLHQSGLHTRLXESN-CRLMKPFESA-L
MW512.07 g/mol
LogP7.86
Rot. Bonds2

About dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine

dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine (PubChem CID 140654096) has the molecular formula C28H18Cl2N2Ni and a molecular weight of 512.07 g/mol. Its IUPAC name is dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine.

Molecular Properties

Compound Namedichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine
PubChem CID140654096
Molecular FormulaC28H18Cl2N2Ni
Molecular Weight512.07 g/mol
Exact Mass510.02
IUPAC Namedichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine
SMILESCl[Ni]Cl.c1ccc(/N=c2/c(=N/c3ccccc3)c3cccc4ccc5cccc2c5c43)cc1
InChIInChI=1S/C28H18N2.2ClH.Ni/c1-3-11-21(12-4-1)29-27-23-15-7-9-19-17-18-20-10-8-16-24(26(20)25(19)23)28(27)30-22-13-5-2-6-14-22;;;/h1-18H;2*1H;/q;;;+2/p-2/b29-27+,30-28+;;;
InChIKeyLHQSGLHTRLXESN-CRLMKPFESA-L
XLogP7.86
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.07
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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CID 9128
4-N,5-N-bis(2-tert-butylphenyl)pyrene-4,5-diimine
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CID 162115949
nonacyclo[14.14.2.02,15.03,12.04,9.05,30.020,32.021,26.027,31]dotriaconta-1(30),2(15),3(12),4(9),5,7,10,13,16,18,20(32),21,23,25,27(31),28-hexadecaene
CID 21087978
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CID 139077179
carbanide;1-N,2-N-diphenylacenaphthylene-1,2-diimine;nickel
CID 59475428
benzo[e]pyrene;phenazine
CID 174928113
benzo[c]phenanthrene;tris(triphenylene)
CID 157372160
anthracene;benzene;ethane;tris(9-methylanthracene);pyrene
CID 158651638
benzene;ethane;methane;naphthalene;perylene;phenanthrene
CID 158942771
heptacyclo[12.12.0.02,11.03,8.04,25.017,26.019,24]hexacosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21,23,25-tridecaene
CID 6455215

Frequently Asked Questions

What is the IUPAC name of dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine?
The IUPAC name of dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine (CID 140654096) is dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine.
What is the SMILES notation for dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine?
The canonical SMILES for dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine is Cl[Ni]Cl.c1ccc(/N=c2/c(=N/c3ccccc3)c3cccc4ccc5cccc2c5c43)cc1.
What is the InChIKey of dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine?
The InChIKey is LHQSGLHTRLXESN-CRLMKPFESA-L. The full InChI is InChI=1S/C28H18N2.2ClH.Ni/c1-3-11-21(12-4-1)29-27-23-15-7-9-19-17-18-20-10-8-16-24(26(20)25(19)23)28(27)30-22-13-5-2-6-14-22;;;/h1-18H;2*1H;/q;;;+2/p-2/b29-27+,30-28+;;;.
What are the key properties of dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine?
dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine has a molecular weight of 512.07 g/mol, XLogP of 7.86, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dichloronickel;4-N,5-N-diphenylpyrene-4,5-diimine is sourced from PubChem (CID 140654096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).