4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile

C26H16N6 — CID 87412129

IUPAC4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(C#N)nc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)n1
InChIInChI=1S/C26H16N6/c1-26(2)19-10-6-4-8-15(19)17-12-13-18-16-9-5-7-11-20(16)32(23(18)22(17)26)25-30-21(14-27)29-24(28-3)31-25/h4-13H,1-2H3
InChIKeyGQTWDVRWLTULPN-UHFFFAOYSA-N
MW412.46 g/mol
LogP5.70
Rot. Bonds1

About 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile

4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile (PubChem CID 87412129) has the molecular formula C26H16N6 and a molecular weight of 412.46 g/mol. Its IUPAC name is 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile.

Molecular Properties

Compound Name4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
PubChem CID87412129
Molecular FormulaC26H16N6
Molecular Weight412.46 g/mol
Exact Mass412.14
IUPAC Name4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile
SMILES[C-]#[N+]c1nc(C#N)nc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)n1
InChIInChI=1S/C26H16N6/c1-26(2)19-10-6-4-8-15(19)17-12-13-18-16-9-5-7-11-20(16)32(23(18)22(17)26)25-30-21(14-27)29-24(28-3)31-25/h4-13H,1-2H3
InChIKeyGQTWDVRWLTULPN-UHFFFAOYSA-N
XLogP5.70
TPSA71.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.46
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 145009902
12,12-dimethyl-11-pyrimidin-2-ylindeno[2,1-a]carbazole
CID 118502203
2-carbazol-9-yl-5-[2,5-dicyano-4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)phenyl]benzene-1,4-dicarbonitrile
CID 129290887
4,5,6-tri(carbazol-9-yl)-2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)benzene-1,3-dicarbonitrile
CID 146325148
2-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-1-methylimidazole-4,5-dicarbonitrile
CID 67472811
12,12-dimethyl-11-[4-(4-phenylphenyl)-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]indeno[2,1-a]carbazole
CID 163675425
11-(4-fluoranthen-3-ylnaphthalen-1-yl)-12,12-dimethylindeno[2,1-a]carbazole
CID 118580626
11-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 67472124
12-(4,6-diphenyl-1,3,5-triazin-2-yl)-15,15-dimethyl-12-azahexacyclo[14.7.1.02,14.05,13.06,11.020,24]tetracosa-1(23),2(14),3,5(13),6,8,10,16,18,20(24),21-undecaene
CID 135273811
2,5-di(carbazol-9-yl)-4,6-bis(7,7-dimethylindeno[1,2-a]carbazol-12-yl)-3-isocyanobenzonitrile;2,5-di(carbazol-9-yl)-4,6-bis(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-3-isocyanobenzonitrile;2,5-di(carbazol-9-yl)-4,6-bis(11,11-dimethylindeno[1,2-b]carbazol-5-yl)-3-isocyanobenzonitrile
CID 162156345
11-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12-dimethylindeno[2,1-a]carbazole
CID 58059187
9-[8-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)dibenzofuran-2-yl]-6-isocyanocarbazole-3-carbonitrile
CID 140822776

Frequently Asked Questions

What is the IUPAC name of 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?
The IUPAC name of 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile (CID 87412129) is 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile.
What is the SMILES notation for 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?
The canonical SMILES for 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile is [C-]#[N+]c1nc(C#N)nc(-n2c3ccccc3c3ccc4c(c32)C(C)(C)c2ccccc2-4)n1.
What is the InChIKey of 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?
The InChIKey is GQTWDVRWLTULPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N6/c1-26(2)19-10-6-4-8-15(19)17-12-13-18-16-9-5-7-11-20(16)32(23(18)22(17)26)25-30-21(14-27)29-24(28-3)31-25/h4-13H,1-2H3.
What are the key properties of 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile?
4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile has a molecular weight of 412.46 g/mol, XLogP of 5.70, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(12,12-dimethylindeno[2,1-a]carbazol-11-yl)-6-isocyano-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 87412129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).