3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile

C44H25N5 — CID 164927520

IUPAC3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c([N+]#[C-])c(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c1C#N
InChIInChI=1S/C44H25N5/c1-46-43-42(48-37-22-10-4-16-30(37)31-17-5-11-23-38(31)48)26-41(47-35-20-8-2-14-28(35)29-15-3-9-21-36(29)47)34(27-45)44(43)49-39-24-12-6-18-32(39)33-19-7-13-25-40(33)49/h2-26H/i2D,4D,6D,8D,10D,12D,14D,16D,18D,20D,22D,24D
InChIKeyCCVOFZFYRBVBTI-CMLVYYFYSA-N
MW635.79 g/mol
LogP11.40
Rot. Bonds3

About 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile

3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile (PubChem CID 164927520) has the molecular formula C44H25N5 and a molecular weight of 635.79 g/mol. Its IUPAC name is 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile.

Molecular Properties

Compound Name3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile
PubChem CID164927520
Molecular FormulaC44H25N5
Molecular Weight635.79 g/mol
Exact Mass635.29
IUPAC Name3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c([N+]#[C-])c(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c1C#N
InChIInChI=1S/C44H25N5/c1-46-43-42(48-37-22-10-4-16-30(37)31-17-5-11-23-38(31)48)26-41(47-35-20-8-2-14-28(35)29-15-3-9-21-36(29)47)34(27-45)44(43)49-39-24-12-6-18-32(39)33-19-7-13-25-40(33)49/h2-26H/i2D,4D,6D,8D,10D,12D,14D,16D,18D,20D,22D,24D
InChIKeyCCVOFZFYRBVBTI-CMLVYYFYSA-N
XLogP11.40
TPSA42.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.79
LogP ≤ 511.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile;2,4,6-tri(carbazol-9-yl)-3-isocyanobenzonitrile;2,3,4-tri(carbazol-9-yl)-5-isocyano-6-phenylbenzonitrile
CID 164971729
1,2,3,4-tetradeuterio-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-isocyano-3,5-bis(1,2,3,4-tetradeuteriocarbazol-9-yl)phenyl]carbazole
CID 164927553
4,6-di(carbazol-9-yl)-2-fluoro-3-isocyanobenzonitrile
CID 140701568
2,4,6-tris(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-3-isocyanobenzonitrile
CID 166572138
5-isocyano-2,3,4-tris(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-6-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)benzonitrile
CID 162486211
2,3,4,6-tetra(carbazol-9-yl)-5-isocyanobenzonitrile
CID 146739965
2,4-di(carbazol-9-yl)-6-[3,5-di(carbazol-9-yl)-2,4-dicyanophenyl]benzene-1,3-dicarbonitrile
CID 129312874
2,3,4,5-tetra(carbazol-9-yl)-6-isocyanobenzonitrile;2,3,4,5-tetrakis(3,6-dimethylcarbazol-9-yl)-6-isocyanobenzonitrile;2,4,6-tris(3,6-diphenylcarbazol-9-yl)-3-isocyanobenzonitrile
CID 157429553
2,4,6-tri(carbazol-9-yl)-3-isocyano-5-(5-phenylindolo[3,2-b]carbazol-11-yl)benzonitrile
CID 162486153
4,5-di(carbazol-9-yl)-2-isocyano-3,6-diphenylbenzonitrile
CID 170652188
2,4-di(carbazol-9-yl)-3-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzofuro[2,3-a]carbazol-12-yl)-6-(1,2,3,4,5,6,7,8,9,10-decadeuterio-[1]benzothiolo[2,3-a]carbazol-12-yl)-5-isocyanobenzonitrile
CID 156680145
3,4,6-tris(1,2,3,4,6,7,8,9,10,11-decadeuterio-[1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanobenzonitrile
CID 166572411

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile?
The IUPAC name of 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile (CID 164927520) is 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile.
What is the SMILES notation for 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile?
The canonical SMILES for 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile is [2H]c1c([2H])c([2H])c2c(c1[2H])c1ccccc1n2-c1cc(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c([N+]#[C-])c(-n2c3ccccc3c3c([2H])c([2H])c([2H])c([2H])c32)c1C#N.
What is the InChIKey of 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile?
The InChIKey is CCVOFZFYRBVBTI-CMLVYYFYSA-N. The full InChI is InChI=1S/C44H25N5/c1-46-43-42(48-37-22-10-4-16-30(37)31-17-5-11-23-38(31)48)26-41(47-35-20-8-2-14-28(35)29-15-3-9-21-36(29)47)34(27-45)44(43)49-39-24-12-6-18-32(39)33-19-7-13-25-40(33)49/h2-26H/i2D,4D,6D,8D,10D,12D,14D,16D,18D,20D,22D,24D.
What are the key properties of 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile?
3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile has a molecular weight of 635.79 g/mol, XLogP of 11.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyano-2,4,6-tris(1,2,3,4-tetradeuteriocarbazol-9-yl)benzonitrile is sourced from PubChem (CID 164927520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).