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

C116H66N8S4 — CID 134411589

IUPAC6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5cc(-c6cc(-c7cc(-c8cc(-c9ccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)cc9)nc(-c9ccccc9)n8)cc(-c8cccc9c8sc8ccccc89)c7)c7sc8ccccc8c7c6)c6cccnc6c5n4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C116H66N8S4/c1-3-21-71(22-4-1)115-121-99(68-45-43-67(44-46-68)97-51-49-70-48-47-69-27-19-53-117-107(69)108(70)119-97)65-101(123-115)82-60-78(85-34-18-37-93-88-30-9-13-41-105(88)127-113(85)93)57-79(61-82)95-63-80(64-96-89-31-10-14-42-106(89)128-114(95)96)94-62-75-50-52-98(120-109(75)110-90(94)38-20-54-118-110)73-25-15-26-74(55-73)100-66-102(124-116(122-100)72-23-5-2-6-24-72)81-58-76(83-32-16-35-91-86-28-7-11-39-103(86)125-111(83)91)56-77(59-81)84-33-17-36-92-87-29-8-12-40-104(87)126-112(84)92/h1-66H
InChIKeyBUQRDGLWOXDNIJ-UHFFFAOYSA-N
MW1700.13 g/mol
LogP32.60
Rot. Bonds13

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

6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (PubChem CID 134411589) has the molecular formula C116H66N8S4 and a molecular weight of 1700.13 g/mol. Its IUPAC name is 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
PubChem CID134411589
Molecular FormulaC116H66N8S4
Molecular Weight1700.13 g/mol
Exact Mass1698.43
IUPAC Name6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2nc(-c3cccc(-c4ccc5cc(-c6cc(-c7cc(-c8cc(-c9ccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)cc9)nc(-c9ccccc9)n8)cc(-c8cccc9c8sc8ccccc89)c7)c7sc8ccccc8c7c6)c6cccnc6c5n4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1
InChIInChI=1S/C116H66N8S4/c1-3-21-71(22-4-1)115-121-99(68-45-43-67(44-46-68)97-51-49-70-48-47-69-27-19-53-117-107(69)108(70)119-97)65-101(123-115)82-60-78(85-34-18-37-93-88-30-9-13-41-105(88)127-113(85)93)57-79(61-82)95-63-80(64-96-89-31-10-14-42-106(89)128-114(95)96)94-62-75-50-52-98(120-109(75)110-90(94)38-20-54-118-110)73-25-15-26-74(55-73)100-66-102(124-116(122-100)72-23-5-2-6-24-72)81-58-76(83-32-16-35-91-86-28-7-11-39-103(86)125-111(83)91)56-77(59-81)84-33-17-36-92-87-29-8-12-40-104(87)126-112(84)92/h1-66H
InChIKeyBUQRDGLWOXDNIJ-UHFFFAOYSA-N
XLogP32.60
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001700.13
LogP ≤ 532.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline (CID 134411589) is 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2nc(-c3cccc(-c4ccc5cc(-c6cc(-c7cc(-c8cc(-c9ccc(-c%10ccc%11ccc%12cccnc%12c%11n%10)cc9)nc(-c9ccccc9)n8)cc(-c8cccc9c8sc8ccccc89)c7)c7sc8ccccc8c7c6)c6cccnc6c5n4)c3)cc(-c3cc(-c4cccc5c4sc4ccccc45)cc(-c4cccc5c4sc4ccccc45)c3)n2)cc1.
What is the InChIKey of 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
The InChIKey is BUQRDGLWOXDNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H66N8S4/c1-3-21-71(22-4-1)115-121-99(68-45-43-67(44-46-68)97-51-49-70-48-47-69-27-19-53-117-107(69)108(70)119-97)65-101(123-115)82-60-78(85-34-18-37-93-88-30-9-13-41-105(88)127-113(85)93)57-79(61-82)95-63-80(64-96-89-31-10-14-42-106(89)128-114(95)96)94-62-75-50-52-98(120-109(75)110-90(94)38-20-54-118-110)73-25-15-26-74(55-73)100-66-102(124-116(122-100)72-23-5-2-6-24-72)81-58-76(83-32-16-35-91-86-28-7-11-39-103(86)125-111(83)91)56-77(59-81)84-33-17-36-92-87-29-8-12-40-104(87)126-112(84)92/h1-66H.
What are the key properties of 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline?
6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline has a molecular weight of 1700.13 g/mol, XLogP of 32.60, 13 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[3-dibenzothiophen-4-yl-5-[6-[4-(1,10-phenanthrolin-2-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]dibenzothiophen-2-yl]-2-[3-[6-[3,5-di(dibenzothiophen-4-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 134411589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).