2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine

C28H19N3O — CID 167232927

IUPAC2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(C2=NC(n3c4ccccc4c4ccccc43)=NC3c4ccccc4OC23)cc1
InChIInChI=1S/C28H19N3O/c1-2-10-18(11-3-1)25-27-26(21-14-6-9-17-24(21)32-27)30-28(29-25)31-22-15-7-4-12-19(22)20-13-5-8-16-23(20)31/h1-17,26-27H
InChIKeyLRTKQEICUXTRMB-UHFFFAOYSA-N
MW413.48 g/mol
LogP6.00
Rot. Bonds1

About 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine

2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 167232927) has the molecular formula C28H19N3O and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
PubChem CID167232927
Molecular FormulaC28H19N3O
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC Name2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(C2=NC(n3c4ccccc4c4ccccc43)=NC3c4ccccc4OC23)cc1
InChIInChI=1S/C28H19N3O/c1-2-10-18(11-3-1)25-27-26(21-14-6-9-17-24(21)32-27)30-28(29-25)31-22-15-7-4-12-19(22)20-13-5-8-16-23(20)31/h1-17,26-27H
InChIKeyLRTKQEICUXTRMB-UHFFFAOYSA-N
XLogP6.00
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.48
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 176592557
11-[5-methyl-6-phenyl-2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4,5-dihydropyrimidin-4-yl]-12-phenylindolo[2,3-a]carbazole
CID 144650039
4,8-diphenyl-2-[8-(9-phenylcarbazol-3-yl)-5a,9a-dihydrodibenzofuran-2-yl]-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 167047587
2-bromo-9-(1-phenyl-4a,9b-dihydrodibenzofuran-4-yl)carbazole
CID 146490576
4-[3-(3-carbazol-9-ylphenyl)phenyl]-4,4a-dihydro-[1]benzofuro[3,2-d]pyrimidine
CID 144725268
2'-phenyl-4'-pyridin-4-ylspiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,5'-4a,9b-dihydroindeno[1,2-d]pyrimidine]
CID 129089911
11-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)-5-phenylindolo[3,2-b]carbazole
CID 137220455
12-(4-carbazol-9-ylphenyl)-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 134252991
11-phenyl-12-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 118501913
7,7-dimethyl-12-[4-(4-phenylphenyl)-4a,8a-dihydroquinazolin-2-yl]indeno[1,2-a]carbazole
CID 126627646
11-phenyl-12-(6-phenyl-1,2-dihydro-1,3,5-triazin-4-yl)indolo[2,3-a]carbazole
CID 137220792
24-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-phenyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 130266334

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine (CID 167232927) is 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine is c1ccc(C2=NC(n3c4ccccc4c4ccccc43)=NC3c4ccccc4OC23)cc1.
What is the InChIKey of 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is LRTKQEICUXTRMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N3O/c1-2-10-18(11-3-1)25-27-26(21-14-6-9-17-24(21)32-27)30-28(29-25)31-22-15-7-4-12-19(22)20-13-5-8-16-23(20)31/h1-17,26-27H.
What are the key properties of 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine?
2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 413.48 g/mol, XLogP of 6.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbazol-9-yl-4-phenyl-4a,9b-dihydro-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 167232927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).