2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole

C52H37N3O — CID 139555430

IUPAC2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3ccc(C4=CC(c5cccc(-c6ccccc6)c5)=NC(c5cccc(-c6ccccc6)c5)N4)cc32)Cc2c1oc1ccccc21
InChIInChI=1S/C52H37N3O/c1-3-13-34(14-4-1)36-17-11-19-38(29-36)46-33-47(54-52(53-46)40-20-12-18-37(30-40)35-15-5-2-6-16-35)39-25-27-43-42-21-7-9-23-48(42)55(49(43)31-39)41-26-28-51-45(32-41)44-22-8-10-24-50(44)56-51/h1-31,33,41,52,54H,32H2
InChIKeyUQELZIOTFHJAMF-UHFFFAOYSA-N
MW719.89 g/mol
LogP12.82
Rot. Bonds6

About 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole

2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole (PubChem CID 139555430) has the molecular formula C52H37N3O and a molecular weight of 719.89 g/mol. Its IUPAC name is 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole.

Molecular Properties

Compound Name2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole
PubChem CID139555430
Molecular FormulaC52H37N3O
Molecular Weight719.89 g/mol
Exact Mass719.29
IUPAC Name2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole
SMILESC1=CC(n2c3ccccc3c3ccc(C4=CC(c5cccc(-c6ccccc6)c5)=NC(c5cccc(-c6ccccc6)c5)N4)cc32)Cc2c1oc1ccccc21
InChIInChI=1S/C52H37N3O/c1-3-13-34(14-4-1)36-17-11-19-38(29-36)46-33-47(54-52(53-46)40-20-12-18-37(30-40)35-15-5-2-6-16-35)39-25-27-43-42-21-7-9-23-48(42)55(49(43)31-39)41-26-28-51-45(32-41)44-22-8-10-24-50(44)56-51/h1-31,33,41,52,54H,32H2
InChIKeyUQELZIOTFHJAMF-UHFFFAOYSA-N
XLogP12.82
TPSA42.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.89
LogP ≤ 512.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4,6-diphenyl-2-[3-[3-(3-triphenylen-2-ylphenyl)phenyl]phenyl]-1,2-dihydropyrimidine
CID 174243578
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
2-[3-(4-dibenzothiophen-3-yl-6-phenyl-1,2-dihydropyrimidin-2-yl)phenyl]-9-phenylcarbazole
CID 149248935
(8-carbazol-9-yl-8,9-dihydrodibenzofuran-2-yl)-triphenylsilane
CID 90084491
4-(3-dibenzofuran-1-ylphenyl)-2,6-diphenyl-1,2-dihydropyrimidine
CID 130374602
9-[7-[4-phenyl-6-(4-phenylphenyl)-1,2-dihydropyrimidin-2-yl]dibenzofuran-4-yl]carbazole
CID 166961182
CID 166902294
CID 166902294
9-[4-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]phenyl]carbazole
CID 144680701
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
9-[4-(2,4-diphenyl-1,2-dihydropyrimidin-6-yl)phenyl]carbazole
CID 155382380
2-(3-methylsulfanylphenyl)-6-phenyl-4-(3-phenylphenyl)-1,2-dihydropyrimidine
CID 142324617
3-[2-[3-([1]benzofuro[3,2-b]carbazol-11-yl)phenyl]-6-phenyl-1,2-dihydropyrimidin-4-yl]benzonitrile
CID 121322629

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole?
The IUPAC name of 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole (CID 139555430) is 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole.
What is the SMILES notation for 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole?
The canonical SMILES for 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole is C1=CC(n2c3ccccc3c3ccc(C4=CC(c5cccc(-c6ccccc6)c5)=NC(c5cccc(-c6ccccc6)c5)N4)cc32)Cc2c1oc1ccccc21.
What is the InChIKey of 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole?
The InChIKey is UQELZIOTFHJAMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N3O/c1-3-13-34(14-4-1)36-17-11-19-38(29-36)46-33-47(54-52(53-46)40-20-12-18-37(30-40)35-15-5-2-6-16-35)39-25-27-43-42-21-7-9-23-48(42)55(49(43)31-39)41-26-28-51-45(32-41)44-22-8-10-24-50(44)56-51/h1-31,33,41,52,54H,32H2.
What are the key properties of 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole?
2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole has a molecular weight of 719.89 g/mol, XLogP of 12.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-bis(3-phenylphenyl)-1,2-dihydropyrimidin-6-yl]-9-(1,2-dihydrodibenzofuran-2-yl)carbazole is sourced from PubChem (CID 139555430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).