3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile

C100H56N6O2 — CID 146262665

IUPAC3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4cc(-c5cc(-c6cccc(-c7cccc8c7Oc7ccccc7C87c8ccccc8-c8ccccc87)c6)nc6c5ccc5ccc(-c7cccc(C#N)c7)nc56)ccc43)c2)cc1
InChIInChI=1S/C100H56N6O2/c101-57-59-35-37-61(38-36-59)69-52-70(54-71(53-69)89-48-44-63-40-39-62-20-15-49-103-93(62)94(63)105-89)73-25-14-32-87-98(73)108-92-34-10-8-30-85(92)100(87)82-28-6-3-23-76(82)79-55-66(42-46-83(79)100)78-56-90(106-96-77(78)45-41-64-43-47-88(104-95(64)96)67-18-11-16-60(50-67)58-102)68-19-12-17-65(51-68)72-24-13-31-86-97(72)107-91-33-9-7-29-84(91)99(86)80-26-4-1-21-74(80)75-22-2-5-27-81(75)99/h1-56H
InChIKeyVNWSCLAUFVYTLD-UHFFFAOYSA-N
MW1373.59 g/mol
LogP24.23
Rot. Bonds7

About 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile

3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile (PubChem CID 146262665) has the molecular formula C100H56N6O2 and a molecular weight of 1373.59 g/mol. Its IUPAC name is 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
PubChem CID146262665
Molecular FormulaC100H56N6O2
Molecular Weight1373.59 g/mol
Exact Mass1372.45
IUPAC Name3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4cc(-c5cc(-c6cccc(-c7cccc8c7Oc7ccccc7C87c8ccccc8-c8ccccc87)c6)nc6c5ccc5ccc(-c7cccc(C#N)c7)nc56)ccc43)c2)cc1
InChIInChI=1S/C100H56N6O2/c101-57-59-35-37-61(38-36-59)69-52-70(54-71(53-69)89-48-44-63-40-39-62-20-15-49-103-93(62)94(63)105-89)73-25-14-32-87-98(73)108-92-34-10-8-30-85(92)100(87)82-28-6-3-23-76(82)79-55-66(42-46-83(79)100)78-56-90(106-96-77(78)45-41-64-43-47-88(104-95(64)96)67-18-11-16-60(50-67)58-102)68-19-12-17-65(51-68)72-24-13-31-86-97(72)107-91-33-9-7-29-84(91)99(86)80-26-4-1-21-74(80)75-22-2-5-27-81(75)99/h1-56H
InChIKeyVNWSCLAUFVYTLD-UHFFFAOYSA-N
XLogP24.23
TPSA117.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001373.59
LogP ≤ 524.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
The IUPAC name of 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile (CID 146262665) is 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile.
What is the SMILES notation for 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
The canonical SMILES for 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4cc(-c5cc(-c6cccc(-c7cccc8c7Oc7ccccc7C87c8ccccc8-c8ccccc87)c6)nc6c5ccc5ccc(-c7cccc(C#N)c7)nc56)ccc43)c2)cc1.
What is the InChIKey of 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
The InChIKey is VNWSCLAUFVYTLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H56N6O2/c101-57-59-35-37-61(38-36-59)69-52-70(54-71(53-69)89-48-44-63-40-39-62-20-15-49-103-93(62)94(63)105-89)73-25-14-32-87-98(73)108-92-34-10-8-30-85(92)100(87)82-28-6-3-23-76(82)79-55-66(42-46-83(79)100)78-56-90(106-96-77(78)45-41-64-43-47-88(104-95(64)96)67-18-11-16-60(50-67)58-102)68-19-12-17-65(51-68)72-24-13-31-86-97(72)107-91-33-9-7-29-84(91)99(86)80-26-4-1-21-74(80)75-22-2-5-27-81(75)99/h1-56H.
What are the key properties of 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile?
3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile has a molecular weight of 1373.59 g/mol, XLogP of 24.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[4'-[3-(4-cyanophenyl)-5-(1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3-yl]-9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile is sourced from PubChem (CID 146262665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).