3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile

C41H26N4O — CID 121322629

IUPAC3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=NC(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)NC(c3ccccc3)=C2)c1
InChIInChI=1S/C41H26N4O/c42-25-26-10-8-13-28(20-26)36-24-35(27-11-2-1-3-12-27)43-41(44-36)29-14-9-15-30(21-29)45-37-18-6-4-16-31(37)33-23-40-34(22-38(33)45)32-17-5-7-19-39(32)46-40/h1-24,41,43H
InChIKeyDMDAKNWOKFMFGU-UHFFFAOYSA-N
MW590.69 g/mol
LogP9.69
Rot. Bonds4

About 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile

3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile (PubChem CID 121322629) has the molecular formula C41H26N4O and a molecular weight of 590.69 g/mol. Its IUPAC name is 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
PubChem CID121322629
Molecular FormulaC41H26N4O
Molecular Weight590.69 g/mol
Exact Mass590.21
IUPAC Name3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(C2=NC(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)NC(c3ccccc3)=C2)c1
InChIInChI=1S/C41H26N4O/c42-25-26-10-8-13-28(20-26)36-24-35(27-11-2-1-3-12-27)43-41(44-36)29-14-9-15-30(21-29)45-37-18-6-4-16-31(37)33-23-40-34(22-38(33)45)32-17-5-7-19-39(32)46-40/h1-24,41,43H
InChIKeyDMDAKNWOKFMFGU-UHFFFAOYSA-N
XLogP9.69
TPSA66.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.69
LogP ≤ 59.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]benzonitrile
CID 140922255
11-[3-[2-phenyl-4-(3-phenylphenyl)-1,2-dihydro-1,3,5-triazin-6-yl]phenyl]-[1]benzofuro[3,2-b]carbazole
CID 144956755
15-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]-18-phenyl-5-oxa-15,18-diazaheptacyclo[14.11.0.02,14.04,12.06,11.017,25.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17(25),19,21,23,26-dodecaene
CID 126677996
3-[3-([1]benzofuro[2,3-b]carbazol-7-yl)-5-carbazol-9-ylphenyl]benzonitrile
CID 139340044
2-[3-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]phenyl]pyridine-4-carbonitrile
CID 146543126
3-[2-([1]benzofuro[3,2-b]carbazol-11-yl)quinazolin-4-yl]benzonitrile
CID 126591186
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
3-[2-[3-(11,11-diphenylindeno[1,2-b]carbazol-5-yl)phenyl]-6-(1-methylcyclohexa-2,4-dien-1-yl)-1,2-dihydropyrimidin-4-yl]benzonitrile
CID 121343813
25-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]-15-phenyl-11-oxa-15,25-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17,19,21,23,26-dodecaene
CID 145268764

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile (CID 121322629) is 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile is N#Cc1cccc(C2=NC(c3cccc(-n4c5ccccc5c5cc6oc7ccccc7c6cc54)c3)NC(c3ccccc3)=C2)c1.
What is the InChIKey of 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile?
The InChIKey is DMDAKNWOKFMFGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N4O/c42-25-26-10-8-13-28(20-26)36-24-35(27-11-2-1-3-12-27)43-41(44-36)29-14-9-15-30(21-29)45-37-18-6-4-16-31(37)33-23-40-34(22-38(33)45)32-17-5-7-19-39(32)46-40/h1-24,41,43H.
What are the key properties of 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile?
3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile has a molecular weight of 590.69 g/mol, XLogP of 9.69, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 121322629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).