2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile

C45H25N5 — CID 155603662

IUPAC2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2[N+]#[C-])cc1
InChIInChI=1S/C45H25N5/c1-47-32-24-26-43-38(27-32)37-14-6-8-16-40(37)49(43)39-15-7-3-11-33(39)29-19-21-30(22-20-29)34-25-23-31(28-46)45(44(34)48-2)50-41-17-9-4-12-35(41)36-13-5-10-18-42(36)50/h3-27H
InChIKeyOYRYCPHGULBXTF-UHFFFAOYSA-N
MW635.73 g/mol
LogP12.19
Rot. Bonds4

About 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile

2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile (PubChem CID 155603662) has the molecular formula C45H25N5 and a molecular weight of 635.73 g/mol. Its IUPAC name is 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
PubChem CID155603662
Molecular FormulaC45H25N5
Molecular Weight635.73 g/mol
Exact Mass635.21
IUPAC Name2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile
SMILES[C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2[N+]#[C-])cc1
InChIInChI=1S/C45H25N5/c1-47-32-24-26-43-38(27-32)37-14-6-8-16-40(37)49(43)39-15-7-3-11-33(39)29-19-21-30(22-20-29)34-25-23-31(28-46)45(44(34)48-2)50-41-17-9-4-12-35(41)36-13-5-10-18-42(36)50/h3-27H
InChIKeyOYRYCPHGULBXTF-UHFFFAOYSA-N
XLogP12.19
TPSA42.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.73
LogP ≤ 512.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-carbazol-9-yl-4-[2-(2-carbazol-9-ylphenyl)-4-isocyanophenyl]benzonitrile
CID 155604302
5-(4-carbazol-9-ylphenyl)-2-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604262
4-carbazol-9-yl-2-[4-(2-carbazol-9-ylphenyl)phenyl]-3-isocyanobenzonitrile
CID 155605175
9-[2-[4-(3-carbazol-9-yl-2-isocyanophenyl)phenyl]phenyl]-2-isocyanocarbazole
CID 155603872
2-carbazol-9-yl-4-[2-(2-carbazol-9-yl-4-isocyanophenyl)phenyl]benzonitrile
CID 155603953
2-(4-carbazol-9-ylphenyl)-3-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155603947
3-(2-carbazol-9-ylphenyl)-2-[4-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604462
2-(3-carbazol-9-yl-5-cyanophenyl)-5-[2-(3-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604960
2-(3-carbazol-9-yl-2-isocyanophenyl)-5-(2-carbazol-9-ylphenyl)benzonitrile
CID 155603846
5-isocyano-2-[2,3,4-tri(carbazol-9-yl)phenyl]benzonitrile
CID 140793800
9-[2-(2-carbazol-9-ylphenyl)phenyl]-3,6-diisocyanocarbazole
CID 159275273
9-[2-(2-carbazol-9-ylphenyl)phenyl]-6-isocyanocarbazole-3-carbonitrile
CID 159259962

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
The IUPAC name of 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile (CID 155603662) is 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile.
What is the SMILES notation for 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
The canonical SMILES for 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile is [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccc(-c2ccc(C#N)c(-n3c4ccccc4c4ccccc43)c2[N+]#[C-])cc1.
What is the InChIKey of 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
The InChIKey is OYRYCPHGULBXTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25N5/c1-47-32-24-26-43-38(27-32)37-14-6-8-16-40(37)49(43)39-15-7-3-11-33(39)29-19-21-30(22-20-29)34-25-23-31(28-46)45(44(34)48-2)50-41-17-9-4-12-35(41)36-13-5-10-18-42(36)50/h3-27H.
What are the key properties of 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile?
2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile has a molecular weight of 635.73 g/mol, XLogP of 12.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-3-isocyano-4-[4-[2-(3-isocyanocarbazol-9-yl)phenyl]phenyl]benzonitrile is sourced from PubChem (CID 155603662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).