9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole

C46H31N3O — CID 166961182

IUPAC9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(c2ccc3c(c2)oc2c(-n4c5ccccc5c5ccccc54)cccc23)N=C1c1ccccc1
InChIInChI=1S/C46H31N3O/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)40-29-39(32-14-5-2-6-15-32)47-46(48-40)34-26-27-37-38-18-11-21-43(45(38)50-44(37)28-34)49-41-19-9-7-16-35(41)36-17-8-10-20-42(36)49/h1-29,46,48H
InChIKeyKKMKCIOSLWXQGK-UHFFFAOYSA-N
MW641.77 g/mol
LogP11.48
Rot. Bonds5

About 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole

9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole (PubChem CID 166961182) has the molecular formula C46H31N3O and a molecular weight of 641.77 g/mol. Its IUPAC name is 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole.

Molecular Properties

Compound Name9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
PubChem CID166961182
Molecular FormulaC46H31N3O
Molecular Weight641.77 g/mol
Exact Mass641.25
IUPAC Name9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
SMILESC1=C(c2ccc(-c3ccccc3)cc2)NC(c2ccc3c(c2)oc2c(-n4c5ccccc5c5ccccc54)cccc23)N=C1c1ccccc1
InChIInChI=1S/C46H31N3O/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)40-29-39(32-14-5-2-6-15-32)47-46(48-40)34-26-27-37-38-18-11-21-43(45(38)50-44(37)28-34)49-41-19-9-7-16-35(41)36-17-8-10-20-42(36)49/h1-29,46,48H
InChIKeyKKMKCIOSLWXQGK-UHFFFAOYSA-N
XLogP11.48
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.77
LogP ≤ 511.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

9-[7-[4-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)phenyl]dibenzofuran-4-yl]-2-phenylcarbazole
CID 166668278
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
9-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-3-phenylcarbazole
CID 146395780
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
12-[7-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)dibenzofuran-4-yl]-11-phenylindolo[2,3-a]carbazole
CID 166668224
5-[7-(2,4-diphenyl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzofuran-4-yl]-7-phenylindolo[2,3-b]carbazole
CID 166668347
4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
9-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenylcarbazole
CID 146335876
9-[7-[7-(4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-2-yl)dibenzofuran-1-yl]dibenzofuran-4-yl]carbazole
CID 163525091
16-[4-[3-(4,6-diphenyl-1,2-dihydropyrimidin-2-yl)phenyl]phenyl]-2,13-dioxa-16-azahexacyclo[12.11.0.03,12.05,10.015,23.017,22]pentacosa-1(14),3,5,7,9,11,15(23),17,19,21,24-undecaene
CID 121442241
4,6-diphenyl-2-[3-(14-phenyl-19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-1,2-dihydropyrimidine
CID 167167379
9-(8-dibenzofuran-3-yldibenzofuran-4-yl)-3-phenylcarbazole
CID 147201109

Frequently Asked Questions

What is the IUPAC name of 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole?
The IUPAC name of 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole (CID 166961182) is 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole.
What is the SMILES notation for 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole?
The canonical SMILES for 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole is C1=C(c2ccc(-c3ccccc3)cc2)NC(c2ccc3c(c2)oc2c(-n4c5ccccc5c5ccccc54)cccc23)N=C1c1ccccc1.
What is the InChIKey of 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole?
The InChIKey is KKMKCIOSLWXQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3O/c1-3-12-30(13-4-1)31-22-24-33(25-23-31)40-29-39(32-14-5-2-6-15-32)47-46(48-40)34-26-27-37-38-18-11-21-43(45(38)50-44(37)28-34)49-41-19-9-7-16-35(41)36-17-8-10-20-42(36)49/h1-29,46,48H.
What are the key properties of 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole?
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole has a molecular weight of 641.77 g/mol, XLogP of 11.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole is sourced from PubChem (CID 166961182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).