3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile

C42H23N5O — CID 153313869

IUPAC3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2nc(-c3ccccc3)nc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)c1
InChIInChI=1S/C42H23N5O/c1-44-31-21-26(25-43)20-30(22-31)40-39-35-24-29(17-19-38(35)48-42(39)46-41(45-40)27-10-4-2-5-11-27)28-16-18-37-34(23-28)33-14-8-9-15-36(33)47(37)32-12-6-3-7-13-32/h2-24H
InChIKeyNQZNUNONYHYGCR-UHFFFAOYSA-N
MW613.68 g/mol
LogP10.90
Rot. Bonds4

About 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile

3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile (PubChem CID 153313869) has the molecular formula C42H23N5O and a molecular weight of 613.68 g/mol. Its IUPAC name is 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile
PubChem CID153313869
Molecular FormulaC42H23N5O
Molecular Weight613.68 g/mol
Exact Mass613.19
IUPAC Name3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile
SMILES[C-]#[N+]c1cc(C#N)cc(-c2nc(-c3ccccc3)nc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)c1
InChIInChI=1S/C42H23N5O/c1-44-31-21-26(25-43)20-30(22-31)40-39-35-24-29(17-19-38(35)48-42(39)46-41(45-40)27-10-4-2-5-11-27)28-16-18-37-34(23-28)33-14-8-9-15-36(33)47(37)32-12-6-3-7-13-32/h2-24H
InChIKeyNQZNUNONYHYGCR-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

5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzene-1,3-dicarbonitrile
CID 167250856
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 159128911
3-[9-[4-dibenzofuran-2-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 155627999
3-[9-[2,6-bis(4-carbazol-9-ylphenyl)-4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]-5-isocyanobenzonitrile
CID 158031667
3-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-3-yl]carbazol-9-yl]-5-isocyanobenzonitrile
CID 166504120
3-[9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(9-phenylcarbazol-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169045265
2,6-diphenyl-4-[8-[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]dibenzofuran-1-yl]-[1]benzofuro[2,3-d]pyrimidine
CID 170529246
3-[9-[4-dibenzofuran-1-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 169045286
2-(3,5-diphenylphenyl)-9-phenyl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;3-[6-[4-[7-(3-isocyano-5-phenylphenyl)-9-phenylcarbazol-3-yl]phenyl]-9-phenylcarbazol-2-yl]-5-phenylbenzonitrile
CID 157208195
3-[9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzonitrile
CID 140871931
3-[3-(3-cyano-5-isocyanophenyl)carbazol-9-yl]-4-(4,6-diphenyl-1,3,5-triazin-2-yl)benzonitrile
CID 140871870
3-[3-(6,9-diphenylcarbazol-3-yl)-6-phenylcarbazol-9-yl]-5-isocyanobenzonitrile
CID 161364432

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile (CID 153313869) is 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile is [C-]#[N+]c1cc(C#N)cc(-c2nc(-c3ccccc3)nc3oc4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4c23)c1.
What is the InChIKey of 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile?
The InChIKey is NQZNUNONYHYGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N5O/c1-44-31-21-26(25-43)20-30(22-31)40-39-35-24-29(17-19-38(35)48-42(39)46-41(45-40)27-10-4-2-5-11-27)28-16-18-37-34(23-28)33-14-8-9-15-36(33)47(37)32-12-6-3-7-13-32/h2-24H.
What are the key properties of 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile?
3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile 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 3-isocyano-5-[2-phenyl-6-(9-phenylcarbazol-3-yl)-[1]benzofuro[2,3-d]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 153313869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).