4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine

C53H36N2O2 — CID 137181454

IUPAC4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine
SMILESC1=CC2=C(CC1)[C@]1(c3ccccc3Oc3cc(-c4ccccc4C4=NC(c5ccc6c(c5)oc5ccccc56)=CC(c5ccccc5)N4)ccc31)c1ccccc12
InChIInChI=1S/C53H36N2O2/c1-2-14-33(15-3-1)46-32-47(35-26-28-40-39-19-8-12-24-48(39)56-50(40)31-35)55-52(54-46)41-20-5-4-16-36(41)34-27-29-45-51(30-34)57-49-25-13-11-23-44(49)53(45)42-21-9-6-17-37(42)38-18-7-10-22-43(38)53/h1-9,11-21,23-32,46H,10,22H2,(H,54,55)/t46?,53-/m0/s1
InChIKeyFXCJDGKMZPBIDS-HPAHISFISA-N
MW732.88 g/mol
LogP12.94
Rot. Bonds4

About 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine

4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine (PubChem CID 137181454) has the molecular formula C53H36N2O2 and a molecular weight of 732.88 g/mol. Its IUPAC name is 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine.

Molecular Properties

Compound Name4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine
PubChem CID137181454
Molecular FormulaC53H36N2O2
Molecular Weight732.88 g/mol
Exact Mass732.28
IUPAC Name4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine
SMILESC1=CC2=C(CC1)[C@]1(c3ccccc3Oc3cc(-c4ccccc4C4=NC(c5ccc6c(c5)oc5ccccc56)=CC(c5ccccc5)N4)ccc31)c1ccccc12
InChIInChI=1S/C53H36N2O2/c1-2-14-33(15-3-1)46-32-47(35-26-28-40-39-19-8-12-24-48(39)56-50(40)31-35)55-52(54-46)41-20-5-4-16-36(41)34-27-29-45-51(30-34)57-49-25-13-11-23-44(49)53(45)42-21-9-6-17-37(42)38-18-7-10-22-43(38)53/h1-9,11-21,23-32,46H,10,22H2,(H,54,55)/t46?,53-/m0/s1
InChIKeyFXCJDGKMZPBIDS-HPAHISFISA-N
XLogP12.94
TPSA46.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.88
LogP ≤ 512.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(7-dibenzofuran-2-yldibenzofuran-3-yl)-4,6-diphenyl-1,6-dihydropyrimidine
CID 166961446
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443161
2,4-diphenyl-6-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389233
3-(7-dibenzofuran-2-yldibenzofuran-3-yl)-9,9-diphenylxanthene
CID 177299078
3-(7-dibenzofuran-1-yldibenzofuran-3-yl)-9,9-diphenylxanthene
CID 177298639
6-phenyl-4-(2-phenylphenyl)-2-[3-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,6-dihydropyrimidine
CID 155443258
N-(4-dibenzofuran-3-ylphenyl)-N-phenylspiro[9,10-dihydroindeno[1,2-a]oxanthrene-8,9'-fluorene]-4-amine
CID 138582677
3'-[2-(2-dibenzofuran-1-ylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177297747
3'-[2-(2-dibenzofuran-4-ylphenyl)phenyl]spiro[fluorene-9,9'-xanthene]
CID 177297795
3-[4-(4-dibenzofuran-2-ylphenyl)phenyl]-9,9-diphenylxanthene
CID 177298087
4-[3-[17-[3-(2,4-diphenyl-1,6-dihydropyrimidin-6-yl)phenyl]-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14(19),15,17-nonaen-6-yl]phenyl]-2,6-diphenyl-1,6-dihydropyrimidine
CID 143904743
N-dibenzofuran-3-yl-N-(4-phenylphenyl)spiro[fluorene-9,9'-xanthene]-3'-amine
CID 174232918

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine?
The IUPAC name of 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine (CID 137181454) is 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine.
What is the SMILES notation for 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine?
The canonical SMILES for 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine is C1=CC2=C(CC1)[C@]1(c3ccccc3Oc3cc(-c4ccccc4C4=NC(c5ccc6c(c5)oc5ccccc56)=CC(c5ccccc5)N4)ccc31)c1ccccc12.
What is the InChIKey of 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine?
The InChIKey is FXCJDGKMZPBIDS-HPAHISFISA-N. The full InChI is InChI=1S/C53H36N2O2/c1-2-14-33(15-3-1)46-32-47(35-26-28-40-39-19-8-12-24-48(39)56-50(40)31-35)55-52(54-46)41-20-5-4-16-36(41)34-27-29-45-51(30-34)57-49-25-13-11-23-44(49)53(45)42-21-9-6-17-37(42)38-18-7-10-22-43(38)53/h1-9,11-21,23-32,46H,10,22H2,(H,54,55)/t46?,53-/m0/s1.
What are the key properties of 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine?
4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine has a molecular weight of 732.88 g/mol, XLogP of 12.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzofuran-3-yl-6-phenyl-2-[2-[(9R)-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-yl]phenyl]-1,6-dihydropyrimidine is sourced from PubChem (CID 137181454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).