4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

C49H37N5O — CID 146246403

IUPAC4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3cc4c5c(oc4cc3C3N=C(c4ccccc4)NC(c4ccccc4)=N3)=CCCC=5)c2)=NC1c1ccccc1
InChIInChI=1S/C49H37N5O/c1-5-16-32(17-6-1)42-31-43(33-18-7-2-8-19-33)51-48(50-42)37-25-15-24-36(28-37)39-29-40-38-26-13-14-27-44(38)55-45(40)30-41(39)49-53-46(34-20-9-3-10-21-34)52-47(54-49)35-22-11-4-12-23-35/h1-12,15-31,42,49H,13-14H2,(H,50,51)(H,52,53,54)
InChIKeyCGBVYPFEPDWCQN-UHFFFAOYSA-N
MW711.87 g/mol
LogP9.08
Rot. Bonds7

About 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine

4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (PubChem CID 146246403) has the molecular formula C49H37N5O and a molecular weight of 711.87 g/mol. Its IUPAC name is 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
PubChem CID146246403
Molecular FormulaC49H37N5O
Molecular Weight711.87 g/mol
Exact Mass711.30
IUPAC Name4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
SMILESC1=C(c2ccccc2)NC(c2cccc(-c3cc4c5c(oc4cc3C3N=C(c4ccccc4)NC(c4ccccc4)=N3)=CCCC=5)c2)=NC1c1ccccc1
InChIInChI=1S/C49H37N5O/c1-5-16-32(17-6-1)42-31-43(33-18-7-2-8-19-33)51-48(50-42)37-25-15-24-36(28-37)39-29-40-38-26-13-14-27-44(38)55-45(40)30-41(39)49-53-46(34-20-9-3-10-21-34)52-47(54-49)35-22-11-4-12-23-35/h1-12,15-31,42,49H,13-14H2,(H,50,51)(H,52,53,54)
InChIKeyCGBVYPFEPDWCQN-UHFFFAOYSA-N
XLogP9.08
TPSA74.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.87
LogP ≤ 59.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

2-(3-naphthalen-2-ylphenyl)-6-phenyl-4-(1-triphenylen-2-yl-7,8-dihydrodibenzofuran-3-yl)-1,4-dihydro-1,3,5-triazine
CID 163450490
2-[3-[6-phenyl-4-(4-phenylphenyl)-1,4-dihydropyrimidin-2-yl]phenyl]-1,3-benzoxazole
CID 170071878
9-[4-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]carbazole
CID 123838452
9-[4-[3-[4-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]phenyl]phenyl]carbazole
CID 123211425
4-[3-dibenzofuran-4-yl-5-(1,2-dihydrodibenzofuran-4-yl)phenyl]-6-(3-dibenzofuran-4-ylphenyl)-2-phenyl-1,4-dihydropyrimidine
CID 130374561
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
4-[3-[3-(3-naphtho[2,3-b][1]benzofuran-3-ylphenyl)phenyl]phenyl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 134299619
2-phenyl-6-(4-phenylphenyl)-4-[3-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]-1,4-dihydropyrimidine
CID 145110825
(4S)-4-(6,8-dinaphthalen-2-yldibenzofuran-1-yl)-2-phenyl-6-(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 142343037
2,4,6-tris(3-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 118543950
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306

Frequently Asked Questions

What is the IUPAC name of 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine (CID 146246403) is 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is C1=C(c2ccccc2)NC(c2cccc(-c3cc4c5c(oc4cc3C3N=C(c4ccccc4)NC(c4ccccc4)=N3)=CCCC=5)c2)=NC1c1ccccc1.
What is the InChIKey of 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
The InChIKey is CGBVYPFEPDWCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H37N5O/c1-5-16-32(17-6-1)42-31-43(33-18-7-2-8-19-33)51-48(50-42)37-25-15-24-36(28-37)39-29-40-38-26-13-14-27-44(38)55-45(40)30-41(39)49-53-46(34-20-9-3-10-21-34)52-47(54-49)35-22-11-4-12-23-35/h1-12,15-31,42,49H,13-14H2,(H,50,51)(H,52,53,54).
What are the key properties of 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine?
4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine has a molecular weight of 711.87 g/mol, XLogP of 9.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[3-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)phenyl]-7,8-dihydrodibenzofuran-3-yl]-2,6-diphenyl-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 146246403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).