3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile

C41H30N4O — CID 145067665

IUPAC3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(c3ccccc3)NC(c3ccc(N4c5c(ccc6c5oc5ccccc56)C5C=CC=CC54)cc3)N2)c1
InChIInChI=1S/C41H30N4O/c42-25-26-9-8-12-29(23-26)36-24-35(27-10-2-1-3-11-27)43-41(44-36)28-17-19-30(20-18-28)45-37-15-6-4-13-31(37)33-21-22-34-32-14-5-7-16-38(32)46-40(34)39(33)45/h1-24,31,35,37,41,43-44H
InChIKeyOOMIQEMOIHUZPJ-UHFFFAOYSA-N
MW594.72 g/mol
LogP9.16
Rot. Bonds4

About 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile

3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile (PubChem CID 145067665) has the molecular formula C41H30N4O and a molecular weight of 594.72 g/mol. Its IUPAC name is 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile
PubChem CID145067665
Molecular FormulaC41H30N4O
Molecular Weight594.72 g/mol
Exact Mass594.24
IUPAC Name3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile
SMILESN#Cc1cccc(C2=CC(c3ccccc3)NC(c3ccc(N4c5c(ccc6c5oc5ccccc56)C5C=CC=CC54)cc3)N2)c1
InChIInChI=1S/C41H30N4O/c42-25-26-9-8-12-29(23-26)36-24-35(27-10-2-1-3-11-27)43-41(44-36)28-17-19-30(20-18-28)45-37-15-6-4-13-31(37)33-21-22-34-32-14-5-7-16-38(32)46-40(34)39(33)45/h1-24,31,35,37,41,43-44H
InChIKeyOOMIQEMOIHUZPJ-UHFFFAOYSA-N
XLogP9.16
TPSA64.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.72
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile with MolForge

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Related Compounds

9-dibenzofuran-4-yl-2-[4-phenyl-2-[4-(3-phenylphenyl)phenyl]-1,2,3,4-tetrahydropyrimidin-6-yl]carbazole
CID 139555183
5-[3-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]-15-phenyl-18-oxa-5,15-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 126677982
3-[4-[4-(2-dibenzofuran-4-ylcarbazol-9-yl)phenyl]-6-phenyl-1,3,5-triazinan-2-yl]benzonitrile
CID 145085605
9-[4-(2-dibenzofuran-2-yl-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-1,2,4a,9a-tetrahydrocarbazole
CID 163902590
2-dibenzofuran-4-yl-9-[4-[6-[4-(1,2-dihydropyridin-5-yl)phenyl]-2-phenyl-1,2,3,4-tetrahydropyrimidin-4-yl]phenyl]carbazole
CID 121466987
3-[4-[4-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-phenyl-1,3,5-triazinan-1-ium-2-yl]benzonitrile
CID 146704842
5-[4-(6-cyclohexa-2,4-dien-1-yl-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)phenyl]-4a,12c-dihydro-[1]benzofuro[3,2-c]carbazole
CID 155238394
2-[2-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-6-(5-phenylindolo[3,2-c]carbazol-12-yl)benzonitrile
CID 165007567
9-dibenzofuran-2-yl-8-[3-(3,5-diphenylphenyl)phenyl]-4a,9a-dihydrocarbazole
CID 70956943
18-(4-phenylphenyl)-15-(4-phenylquinazolin-2-yl)-4-oxa-15,18-diazaheptacyclo[14.11.0.02,14.03,11.05,10.017,25.019,24]heptacosa-1(16),2(14),3(11),5,7,9,12,17(25),20,22,26-undecaene
CID 163568569
8-[4-(2,4-diphenyl-1,2,3,4-tetrahydropyrimidin-6-yl)phenyl]-22-oxa-8-azapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9,11,13,16,18,20-decaene
CID 129311052
4-dibenzofuran-1-yl-2-naphthalen-2-yl-6-phenyl-1,2,3,4-tetrahydropyrimidine
CID 90274181

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile?
The IUPAC name of 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile (CID 145067665) is 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile?
The canonical SMILES for 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile is N#Cc1cccc(C2=CC(c3ccccc3)NC(c3ccc(N4c5c(ccc6c5oc5ccccc56)C5C=CC=CC54)cc3)N2)c1.
What is the InChIKey of 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile?
The InChIKey is OOMIQEMOIHUZPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N4O/c42-25-26-9-8-12-29(23-26)36-24-35(27-10-2-1-3-11-27)43-41(44-36)28-17-19-30(20-18-28)45-37-15-6-4-13-31(37)33-21-22-34-32-14-5-7-16-38(32)46-40(34)39(33)45/h1-24,31,35,37,41,43-44H.
What are the key properties of 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile?
3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile has a molecular weight of 594.72 g/mol, XLogP of 9.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-(4a,12a-dihydro-[1]benzofuro[2,3-a]carbazol-12-yl)phenyl]-4-phenyl-1,2,3,4-tetrahydropyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 145067665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).