4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile

C42H23N5O — CID 163722504

IUPAC4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C42H23N5O/c1-44-34-22-28(41-33(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-36(34)47-35-18-10-8-16-29(35)31-23-32-30-17-9-11-19-38(30)48-39(32)24-37(31)47/h2-24H
InChIKeyVZKNCXCWYDKITF-UHFFFAOYSA-N
MW613.68 g/mol
LogP10.90
Rot. Bonds4

About 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile

4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile (PubChem CID 163722504) has the molecular formula C42H23N5O and a molecular weight of 613.68 g/mol. Its IUPAC name is 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
PubChem CID163722504
Molecular FormulaC42H23N5O
Molecular Weight613.68 g/mol
Exact Mass613.19
IUPAC Name4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile
SMILES[C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13
InChIInChI=1S/C42H23N5O/c1-44-34-22-28(41-33(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-36(34)47-35-18-10-8-16-29(35)31-23-32-30-17-9-11-19-38(30)48-39(32)24-37(31)47/h2-24H
InChIKeyVZKNCXCWYDKITF-UHFFFAOYSA-N
XLogP10.90
TPSA72.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 510.90
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

4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253018
3-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-5-phenylpyridine-2-carbonitrile
CID 163545521
2-[2-([1]benzofuro[3,2-b]carbazol-11-yl)-5-phenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163970848
2-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3,5-diphenylphenyl]-4,6-diphenylpyrimidine-5-carbonitrile
CID 163636358
3-([1]benzofuro[3,2-b]carbazol-11-yl)-4-(4-carbazol-9-yl-3-isocyanophenyl)benzene-1,2-dicarbonitrile
CID 167415893
4-[4-([1]benzothiolo[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzofuran-2-yl-6-phenylpyrimidine-5-carbonitrile
CID 170252823
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-cyanophenyl]-2-dibenzothiophen-1-yl-6-phenylpyrimidine-5-carbonitrile
CID 170253111
4-naphthalen-2-yl-2-phenyl-6-(7-phenyl-[1]benzofuro[2,3-b]carbazol-10-yl)pyrimidine-5-carbonitrile
CID 171745775
4-[3-isocyano-4-(9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]-2,6-diphenylpyrimidine-5-carbonitrile
CID 163547620
2-dibenzofuran-2-yl-6-[3-(2,6-diphenylpyrimidin-4-yl)carbazol-9-yl]benzonitrile
CID 122576014
2-(4-carbazol-9-yl-3-phenylphenyl)-4,6-diphenylpyrimidine-5-carbonitrile
CID 163540972
9-[4-(2,6-diphenylpyrimidin-4-yl)-2-isocyanophenyl]carbazole
CID 140903137

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile (CID 163722504) is 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile is [C-]#[N+]c1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)c2C#N)ccc1-n1c2ccccc2c2cc3c(cc21)oc1ccccc13.
What is the InChIKey of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
The InChIKey is VZKNCXCWYDKITF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5O/c1-44-34-22-28(41-33(25-43)40(26-12-4-2-5-13-26)45-42(46-41)27-14-6-3-7-15-27)20-21-36(34)47-35-18-10-8-16-29(35)31-23-32-30-17-9-11-19-38(30)48-39(32)24-37(31)47/h2-24H.
What are the key properties of 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile?
4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile has a molecular weight of 613.68 g/mol, XLogP of 10.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-([1]benzofuro[2,3-b]carbazol-7-yl)-3-isocyanophenyl]-2,6-diphenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 163722504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).