8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline

C110H62N8O4 — CID 134411586

IUPAC8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cc(-c5cnc6c(ccc7ccc(-c8cc(-c9cc(-c%10cccc%11c%10oc%10ccccc%10%11)cc(-c%10cccc%11c%10oc%10ccccc%10%11)c9)nc(-c9ccccc9)n8)nc76)c5)cc5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C110H62N8O4/c1-3-20-66(21-4-1)109-115-93(69-25-15-24-68(50-69)91-47-45-64-42-41-63-26-19-49-111-101(63)103(64)113-91)60-94(116-109)77-56-74(81-33-18-36-88-84-29-9-13-39-99(84)121-107(81)88)53-75(57-77)89-58-71(59-90-85-30-10-14-40-100(85)122-108(89)90)78-51-70-44-43-65-46-48-92(114-104(65)102(70)112-62-78)96-61-95(117-110(118-96)67-22-5-2-6-23-67)76-54-72(79-31-16-34-86-82-27-7-11-37-97(82)119-105(79)86)52-73(55-76)80-32-17-35-87-83-28-8-12-38-98(83)120-106(80)87/h1-62H
InChIKeyKZBYOBXSYLRTDM-UHFFFAOYSA-N
MW1559.76 g/mol
LogP29.06
Rot. Bonds12

About 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline

8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline (PubChem CID 134411586) has the molecular formula C110H62N8O4 and a molecular weight of 1559.76 g/mol. Its IUPAC name is 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
PubChem CID134411586
Molecular FormulaC110H62N8O4
Molecular Weight1559.76 g/mol
Exact Mass1558.49
IUPAC Name8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cc(-c5cnc6c(ccc7ccc(-c8cc(-c9cc(-c%10cccc%11c%10oc%10ccccc%10%11)cc(-c%10cccc%11c%10oc%10ccccc%10%11)c9)nc(-c9ccccc9)n8)nc76)c5)cc5c4oc4ccccc45)c3)n2)cc1
InChIInChI=1S/C110H62N8O4/c1-3-20-66(21-4-1)109-115-93(69-25-15-24-68(50-69)91-47-45-64-42-41-63-26-19-49-111-101(63)103(64)113-91)60-94(116-109)77-56-74(81-33-18-36-88-84-29-9-13-39-99(84)121-107(81)88)53-75(57-77)89-58-71(59-90-85-30-10-14-40-100(85)122-108(89)90)78-51-70-44-43-65-46-48-92(114-104(65)102(70)112-62-78)96-61-95(117-110(118-96)67-22-5-2-6-23-67)76-54-72(79-31-16-34-86-82-27-7-11-37-97(82)119-105(79)86)52-73(55-76)80-32-17-35-87-83-28-8-12-38-98(83)120-106(80)87/h1-62H
InChIKeyKZBYOBXSYLRTDM-UHFFFAOYSA-N
XLogP29.06
TPSA155.68 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.76
LogP ≤ 529.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The IUPAC name of 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline (CID 134411586) is 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline.
What is the SMILES notation for 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The canonical SMILES for 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cccc(-c4ccc5ccc6cccnc6c5n4)c3)cc(-c3cc(-c4cccc5c4oc4ccccc45)cc(-c4cc(-c5cnc6c(ccc7ccc(-c8cc(-c9cc(-c%10cccc%11c%10oc%10ccccc%10%11)cc(-c%10cccc%11c%10oc%10ccccc%10%11)c9)nc(-c9ccccc9)n8)nc76)c5)cc5c4oc4ccccc45)c3)n2)cc1.
What is the InChIKey of 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
The InChIKey is KZBYOBXSYLRTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H62N8O4/c1-3-20-66(21-4-1)109-115-93(69-25-15-24-68(50-69)91-47-45-64-42-41-63-26-19-49-111-101(63)103(64)113-91)60-94(116-109)77-56-74(81-33-18-36-88-84-29-9-13-39-99(84)121-107(81)88)53-75(57-77)89-58-71(59-90-85-30-10-14-40-100(85)122-108(89)90)78-51-70-44-43-65-46-48-92(114-104(65)102(70)112-62-78)96-61-95(117-110(118-96)67-22-5-2-6-23-67)76-54-72(79-31-16-34-86-82-27-7-11-37-97(82)119-105(79)86)52-73(55-76)80-32-17-35-87-83-28-8-12-38-98(83)120-106(80)87/h1-62H.
What are the key properties of 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline?
8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline has a molecular weight of 1559.76 g/mol, XLogP of 29.06, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-dibenzofuran-4-yl-5-[6-[3-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzofuran-2-yl]-2-[6-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenylpyrimidin-4-yl]-1,10-phenanthroline is sourced from PubChem (CID 134411586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).