4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine

C94H59N7OS — CID 139406430

IUPAC4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine
SMILESCC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6cc7ccccc7c7ccccc67)cc(-c6ccnc7c6oc6ccccc67)c5)n4)c3)cc2-c2cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4ccnc5c4sc4ccccc45)c3)ccc21
InChIInChI=1S/C94H59N7OS/c1-94(2)80-39-37-60(52-78(80)79-53-61(38-40-81(79)94)64-46-66(72-42-44-96-87-76-34-17-19-36-85(76)103-89(72)87)50-68(47-64)92-97-82(56-21-6-3-7-22-56)55-83(98-92)57-23-8-4-9-24-57)59-28-20-29-63(45-59)91-99-90(58-25-10-5-11-26-58)100-93(101-91)69-49-65(71-41-43-95-86-75-33-16-18-35-84(75)102-88(71)86)48-67(51-69)77-54-62-27-12-13-30-70(62)73-31-14-15-32-74(73)77/h3-55H,1-2H3
InChIKeyPFELBIDOBWZGOQ-UHFFFAOYSA-N
MW1334.62 g/mol
LogP24.67
Rot. Bonds11

About 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine

4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine (PubChem CID 139406430) has the molecular formula C94H59N7OS and a molecular weight of 1334.62 g/mol. Its IUPAC name is 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine
PubChem CID139406430
Molecular FormulaC94H59N7OS
Molecular Weight1334.62 g/mol
Exact Mass1333.45
IUPAC Name4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine
SMILESCC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6cc7ccccc7c7ccccc67)cc(-c6ccnc7c6oc6ccccc67)c5)n4)c3)cc2-c2cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4ccnc5c4sc4ccccc45)c3)ccc21
InChIInChI=1S/C94H59N7OS/c1-94(2)80-39-37-60(52-78(80)79-53-61(38-40-81(79)94)64-46-66(72-42-44-96-87-76-34-17-19-36-85(76)103-89(72)87)50-68(47-64)92-97-82(56-21-6-3-7-22-56)55-83(98-92)57-23-8-4-9-24-57)59-28-20-29-63(45-59)91-99-90(58-25-10-5-11-26-58)100-93(101-91)69-49-65(71-41-43-95-86-75-33-16-18-35-84(75)102-88(71)86)48-67(51-69)77-54-62-27-12-13-30-70(62)73-31-14-15-32-74(73)77/h3-55H,1-2H3
InChIKeyPFELBIDOBWZGOQ-UHFFFAOYSA-N
XLogP24.67
TPSA103.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001334.62
LogP ≤ 524.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine (CID 139406430) is 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine is CC1(C)c2ccc(-c3cccc(-c4nc(-c5ccccc5)nc(-c5cc(-c6cc7ccccc7c7ccccc67)cc(-c6ccnc7c6oc6ccccc67)c5)n4)c3)cc2-c2cc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-c4ccnc5c4sc4ccccc45)c3)ccc21.
What is the InChIKey of 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
The InChIKey is PFELBIDOBWZGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H59N7OS/c1-94(2)80-39-37-60(52-78(80)79-53-61(38-40-81(79)94)64-46-66(72-42-44-96-87-76-34-17-19-36-85(76)103-89(72)87)50-68(47-64)92-97-82(56-21-6-3-7-22-56)55-83(98-92)57-23-8-4-9-24-57)59-28-20-29-63(45-59)91-99-90(58-25-10-5-11-26-58)100-93(101-91)69-49-65(71-41-43-95-86-75-33-16-18-35-84(75)102-88(71)86)48-67(51-69)77-54-62-27-12-13-30-70(62)73-31-14-15-32-74(73)77/h3-55H,1-2H3.
What are the key properties of 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine?
4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine has a molecular weight of 1334.62 g/mol, XLogP of 24.67, 11 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[6-[3-([1]benzothiolo[3,2-b]pyridin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-9,9-dimethylfluoren-3-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-5-phenanthren-9-ylphenyl]-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 139406430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).