5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]

C53H33N3O — CID 170095695

IUPAC5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]
SMILESC=CC1=C(C=C)C2(c3ccccc31)c1ccccc1-c1ccc3c(c12)c1ccccc1n3-c1nc(-c2ccccc2)cc(-c2ccc3c(c2)oc2ccccc23)n1
InChIInChI=1S/C53H33N3O/c1-3-34-35-18-8-12-22-42(35)53(41(34)4-2)43-23-13-9-19-36(43)39-28-29-47-50(51(39)53)40-21-10-14-24-46(40)56(47)52-54-44(32-16-6-5-7-17-32)31-45(55-52)33-26-27-38-37-20-11-15-25-48(37)57-49(38)30-33/h3-31H,1-2H2
InChIKeyWBUCKRZFGNMKBN-UHFFFAOYSA-N
MW727.87 g/mol
LogP13.26
Rot. Bonds5

About 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]

5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole] (PubChem CID 170095695) has the molecular formula C53H33N3O and a molecular weight of 727.87 g/mol. Its IUPAC name is 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole].

Molecular Properties

Compound Name5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]
PubChem CID170095695
Molecular FormulaC53H33N3O
Molecular Weight727.87 g/mol
Exact Mass727.26
IUPAC Name5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]
SMILESC=CC1=C(C=C)C2(c3ccccc31)c1ccccc1-c1ccc3c(c12)c1ccccc1n3-c1nc(-c2ccccc2)cc(-c2ccc3c(c2)oc2ccccc23)n1
InChIInChI=1S/C53H33N3O/c1-3-34-35-18-8-12-22-42(35)53(41(34)4-2)43-23-13-9-19-36(43)39-28-29-47-50(51(39)53)40-21-10-14-24-46(40)56(47)52-54-44(32-16-6-5-7-17-32)31-45(55-52)33-26-27-38-37-20-11-15-25-48(37)57-49(38)30-33/h3-31H,1-2H2
InChIKeyWBUCKRZFGNMKBN-UHFFFAOYSA-N
XLogP13.26
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.87
LogP ≤ 513.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

9-(4,6-diphenylpyrimidin-2-yl)-3-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-3'-ylcarbazole
CID 153483840
5-(4,6-diphenylpyrimidin-2-yl)-12,12-dimethylindeno[1,2-c]carbazole
CID 66805080
1-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]dibenzofuran
CID 142417716
5'-[4-[9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]dibenzofuran-3-yl]-6-phenyl-1,3,5-triazin-2-yl]spiro[fluorene-9,12'-indeno[1,2-c]carbazole]
CID 170090598
4-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-9-phenylcarbazole
CID 146572638
2-[2',3'-bis(ethenyl)spiro[fluorene-9,1'-indene]-2-yl]dibenzofuran
CID 142417659
9-[4-dibenzofuran-3-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158667209
8-dibenzofuran-3-yl-7-(4,6-diphenylpyrimidin-2-yl)benzo[c]carbazole
CID 142570283
9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014621
4-dibenzofuran-3-yl-6-(3-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 149321962
4-dibenzofuran-3-yl-2-(3-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 147777919
5-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-2-yl]-12-phenylindolo[3,2-c]carbazole;5-[4-dibenzofuran-4-yl-6-(3-phenylphenyl)pyrimidin-2-yl]-12-phenylindolo[3,2-c]carbazole
CID 157316806

Frequently Asked Questions

What is the IUPAC name of 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]?
The IUPAC name of 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole] (CID 170095695) is 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole].
What is the SMILES notation for 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]?
The canonical SMILES for 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole] is C=CC1=C(C=C)C2(c3ccccc31)c1ccccc1-c1ccc3c(c12)c1ccccc1n3-c1nc(-c2ccccc2)cc(-c2ccc3c(c2)oc2ccccc23)n1.
What is the InChIKey of 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]?
The InChIKey is WBUCKRZFGNMKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33N3O/c1-3-34-35-18-8-12-22-42(35)53(41(34)4-2)43-23-13-9-19-36(43)39-28-29-47-50(51(39)53)40-21-10-14-24-46(40)56(47)52-54-44(32-16-6-5-7-17-32)31-45(55-52)33-26-27-38-37-20-11-15-25-48(37)57-49(38)30-33/h3-31H,1-2H2.
What are the key properties of 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole]?
5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole] has a molecular weight of 727.87 g/mol, XLogP of 13.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)-2,3-bis(ethenyl)spiro[indene-1,12'-indeno[1,2-c]carbazole] is sourced from PubChem (CID 170095695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).