7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile

C26H12N4 — CID 159802250

IUPAC7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c2c(C)ccc3c4c(C#N)cc(C#N)c5c(C)ccc(c1c23)c54
InChIInChI=1S/C26H12N4/c1-13-5-7-19-24-20(30-3)9-17(12-29)22-14(2)4-6-18(26(22)24)23-16(11-28)8-15(10-27)21(13)25(19)23/h4-9H,1-2H3
InChIKeyUONXEGKDKSQIDJ-UHFFFAOYSA-N
MW380.41 g/mol
LogP6.52
Rot. Bonds

About 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile

7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile (PubChem CID 159802250) has the molecular formula C26H12N4 and a molecular weight of 380.41 g/mol. Its IUPAC name is 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile.

Molecular Properties

Compound Name7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
PubChem CID159802250
Molecular FormulaC26H12N4
Molecular Weight380.41 g/mol
Exact Mass380.11
IUPAC Name7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile
SMILES[C-]#[N+]c1cc(C#N)c2c(C)ccc3c4c(C#N)cc(C#N)c5c(C)ccc(c1c23)c54
InChIInChI=1S/C26H12N4/c1-13-5-7-19-24-20(30-3)9-17(12-29)22-14(2)4-6-18(26(22)24)23-16(11-28)8-15(10-27)21(13)25(19)23/h4-9H,1-2H3
InChIKeyUONXEGKDKSQIDJ-UHFFFAOYSA-N
XLogP6.52
TPSA75.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.41
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'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
bis(3,10-dimethylperylene-1,4,9-tricarbonitrile);bis(4,9-dimethylperylene-1,3,10-tricarbonitrile)
CID 159571509
22-isocyano-6,8,17,19-tetraoxo-7,18-di(propan-2-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 58151067
22-isocyano-6,8,17,19-tetraoxo-7,18-bis[(2S)-pentan-2-yl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 140619511
5-bromo-4-isocyano-2-methylbenzonitrile
CID 140759937
4-[4-(2-cyano-5-fluoro-4-isocyanophenyl)-2,5-dimethylphenyl]-6-fluorobenzene-1,3-dicarbonitrile
CID 140701459
6-amino-2-tert-butyl-5-isocyanopyridine-3-carbonitrile
CID 59848748
2-isocyano-5-(4-methylphenoxy)benzonitrile
CID 165007641
22-isocyano-6,8,17,19-tetraoxo-7,18-bis[4-[4-(2,4,4-trimethylpentan-2-yl)-N-[4-(2,4,4-trimethylpentan-2-yl)phenyl]anilino]phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 58183724
1,2-diisocyanobenzene;2-methylbenzonitrile;propane
CID 159852662
18-(4-benzylphenyl)-26-isocyano-6,8,17,19-tetraoxo-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3(12),4(9),5(25),10,13,15,20(24),21-decaene-14-carbonitrile
CID 59760193

Frequently Asked Questions

What is the IUPAC name of 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile?
The IUPAC name of 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile (CID 159802250) is 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile.
What is the SMILES notation for 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile?
The canonical SMILES for 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile is [C-]#[N+]c1cc(C#N)c2c(C)ccc3c4c(C#N)cc(C#N)c5c(C)ccc(c1c23)c54.
What is the InChIKey of 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile?
The InChIKey is UONXEGKDKSQIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N4/c1-13-5-7-19-24-20(30-3)9-17(12-29)22-14(2)4-6-18(26(22)24)23-16(11-28)8-15(10-27)21(13)25(19)23/h4-9H,1-2H3.
What are the key properties of 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile?
7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile has a molecular weight of 380.41 g/mol, XLogP of 6.52, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isocyano-4,10-dimethylperylene-1,3,9-tricarbonitrile is sourced from PubChem (CID 159802250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).