4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile

C41H22N6O — CID 163924416

IUPAC4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1)C(c1ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc1C#N)N=C(c1ccccc1)N2
InChIInChI=1S/C41H22N6O/c42-21-24-16-27(23-44)39-34(17-24)40(46-41(45-39)25-8-2-1-3-9-25)29-15-14-28(18-26(29)22-43)47-35-12-6-4-10-30(35)32-20-38-33(19-36(32)47)31-11-5-7-13-37(31)48-38/h1-20,40H,(H,45,46)
InChIKeyRDFIXWDWEKWVEI-UHFFFAOYSA-N
MW614.67 g/mol
LogP9.26
Rot. Bonds3

About 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile

4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile (PubChem CID 163924416) has the molecular formula C41H22N6O and a molecular weight of 614.67 g/mol. Its IUPAC name is 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile.

Molecular Properties

Compound Name4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
PubChem CID163924416
Molecular FormulaC41H22N6O
Molecular Weight614.67 g/mol
Exact Mass614.19
IUPAC Name4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
SMILESN#Cc1cc(C#N)c2c(c1)C(c1ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc1C#N)N=C(c1ccccc1)N2
InChIInChI=1S/C41H22N6O/c42-21-24-16-27(23-44)39-34(17-24)40(46-41(45-39)25-8-2-1-3-9-25)29-15-14-28(18-26(29)22-43)47-35-12-6-4-10-30(35)32-20-38-33(19-36(32)47)31-11-5-7-13-37(31)48-38/h1-20,40H,(H,45,46)
InChIKeyRDFIXWDWEKWVEI-UHFFFAOYSA-N
XLogP9.26
TPSA113.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.67
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-cyano-4-(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)phenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile
CID 163507053
3-[4-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydro-1,3,5-triazin-2-yl]benzonitrile
CID 159040937
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 129225847
4-[4-([1]benzofuro[3,2-a]carbazol-12-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile
CID 163564142
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922255
3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
CID 121322629
4,5-bis([1]benzofuro[3,2-b]carbazol-11-yl)-6-phenylbenzene-1,3-dicarbonitrile
CID 174169849
2-[3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146543126
3-[5-([1]benzofuro[3,2-b]carbazol-11-yl)-2,3-dicyanophenyl]-5-carbazol-9-ylbenzene-1,2-dicarbonitrile
CID 129300340
4-[2-methyl-4-(12-phenylindolo[3,2-c]carbazol-5-yl)phenyl]-2-phenyl-1,4-dihydroquinazoline-5,7-dicarbonitrile
CID 163841330
3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-carbazol-9-ylphenyl]benzonitrile
CID 139340044
11-phenyl-[1]benzofuro[3,2-b]carbazole
CID 102324620

Frequently Asked Questions

What is the IUPAC name of 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?
The IUPAC name of 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile (CID 163924416) is 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile.
What is the SMILES notation for 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?
The canonical SMILES for 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile is N#Cc1cc(C#N)c2c(c1)C(c1ccc(-n3c4ccccc4c4cc5oc6ccccc6c5cc43)cc1C#N)N=C(c1ccccc1)N2.
What is the InChIKey of 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?
The InChIKey is RDFIXWDWEKWVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N6O/c42-21-24-16-27(23-44)39-34(17-24)40(46-41(45-39)25-8-2-1-3-9-25)29-15-14-28(18-26(29)22-43)47-35-12-6-4-10-30(35)32-20-38-33(19-36(32)47)31-11-5-7-13-37(31)48-38/h1-20,40H,(H,45,46).
What are the key properties of 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile?
4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile has a molecular weight of 614.67 g/mol, XLogP of 9.26, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-([1]benzofuro[3,2-b]carbazol-11-yl)-2-cyanophenyl]-2-phenyl-1,4-dihydroquinazoline-6,8-dicarbonitrile is sourced from PubChem (CID 163924416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).