bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)

C100H52N12 — CID 159571509

IUPACbis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)
SMILESCc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43
InChIInChI=1S/4C25H13N3/c2*1-13-3-6-20-23-17(12-28)9-14(2)22-16(11-27)5-8-19(25(22)23)18-7-4-15(10-26)21(13)24(18)20;2*1-13-3-6-18-19-7-4-14(2)22-16(11-27)9-17(12-28)23(25(19)22)20-8-5-15(10-26)21(13)24(18)20/h4*3-9H,1-2H3
InChIKeyMHWLRNMOYSYGOQ-UHFFFAOYSA-N
MW1421.60 g/mol
LogP23.88
Rot. Bonds

About bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)

bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile) (PubChem CID 159571509) has the molecular formula C100H52N12 and a molecular weight of 1421.60 g/mol. Its IUPAC name is bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile).

Molecular Properties

Compound Namebis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)
PubChem CID159571509
Molecular FormulaC100H52N12
Molecular Weight1421.60 g/mol
Exact Mass1420.44
IUPAC Namebis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)
SMILESCc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43
InChIInChI=1S/4C25H13N3/c2*1-13-3-6-20-23-17(12-28)9-14(2)22-16(11-27)5-8-19(25(22)23)18-7-4-15(10-26)21(13)24(18)20;2*1-13-3-6-18-19-7-4-14(2)22-16(11-27)9-17(12-28)23(25(19)22)20-8-5-15(10-26)21(13)24(18)20/h4*3-9H,1-2H3
InChIKeyMHWLRNMOYSYGOQ-UHFFFAOYSA-N
XLogP23.88
TPSA285.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001421.60
LogP ≤ 523.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3,10-dimethylperylene-1,4,9-tricarbonitrile;bis(4,9-dimethylperylene-1,3,10-tricarbonitrile);6-isocyano-4,9-dimethylperylene-3,10-dicarbonitrile
CID 167563836
6-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
CID 159802251
7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
CID 159802250
3,4-dimethyl-6-(methylamino)perylene-1-carbonitrile
CID 143900645
3,4,9,10-tetramethyl-1-(2-methylphenyl)perylene
CID 162477578
17-methyl-11-oxo-3,10-diazapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1(20),2,4,6,8,12,14,16,18-nonaene-15-carbonitrile
CID 121425929
9,13,23,27-tetramethoxyoctacyclo[19.7.1.17,11.02,20.03,17.06,16.025,29.015,30]triaconta-1(28),2(20),3(17),4,6(16),7(30),8,10,12,14,18,21(29),22,24,26-pentadecaene-5,19-dicarbonitrile
CID 164933324
15,21,32,34,36,42-hexamethyltridecacyclo[27.11.1.116,20.02,7.03,28.04,25.05,18.06,11.08,39.012,17.019,24.033,41.035,40]dotetraconta-1(41),2,4,6(11),7,9,12(17),13,15,18,20(42),21,23,25,27,29,31,33,35,37,39-henicosaene
CID 132548286
3-hydroxy-2-methoxy-4-methylbenzonitrile
CID 117276163
2-chloro-3-methoxy-4-methylbenzonitrile
CID 117278975
1,5-dimethoxynaphthalene-2,6-dicarbonitrile
CID 169050323
22-methyl-3,15-diphenylheptacyclo[15.7.1.15,9.02,16.04,14.021,25.013,26]hexacosa-1(25),2(16),3,5(26),6,8,10,12,14,17,19,21,23-tridecaene-8-carbonitrile
CID 123593902

Frequently Asked Questions

What is the IUPAC name of bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)?
The IUPAC name of bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile) (CID 159571509) is bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile).
What is the SMILES notation for bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)?
The canonical SMILES for bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile) is Cc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3c(C#N)cc(C)c4c(C#N)ccc(c5ccc(C#N)c1c52)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.Cc1ccc2c3ccc(C)c4c(C#N)cc(C#N)c(c5ccc(C#N)c1c25)c43.
What is the InChIKey of bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)?
The InChIKey is MHWLRNMOYSYGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/4C25H13N3/c2*1-13-3-6-20-23-17(12-28)9-14(2)22-16(11-27)5-8-19(25(22)23)18-7-4-15(10-26)21(13)24(18)20;2*1-13-3-6-18-19-7-4-14(2)22-16(11-27)9-17(12-28)23(25(19)22)20-8-5-15(10-26)21(13)24(18)20/h4*3-9H,1-2H3.
What are the key properties of bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)?
bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile) has a molecular weight of 1421.60 g/mol, XLogP of 23.88, 0 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile) is sourced from PubChem (CID 159571509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).