3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile

C97H55N5O2 — CID 146262685

IUPAC3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3ccc4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6cc(-c7ccc8ccccc8c7-c7ccc8ccc9cccnc9c8n7)ccc65)c5cccnc5c4n3)c2)c1
InChIInChI=1S/C97H55N5O2/c98-56-57-16-13-18-61(48-57)66-49-67(62-35-42-83-89(54-62)103-87-30-11-9-28-81(87)96(83)77-25-6-3-21-71(77)72-22-4-7-26-78(72)96)51-68(50-66)85-44-39-65-53-75(74-24-15-47-100-95(74)94(65)101-85)63-36-41-80-76(52-63)73-23-5-8-27-79(73)97(80)82-29-10-12-31-88(82)104-90-55-64(37-43-84(90)97)70-40-34-58-17-1-2-20-69(58)91(70)86-45-38-60-33-32-59-19-14-46-99-92(59)93(60)102-86/h1-55H
InChIKeyPWVNRYBBDBOVOI-UHFFFAOYSA-N
MW1322.54 g/mol
LogP23.84
Rot. Bonds6

About 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile

3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile (PubChem CID 146262685) has the molecular formula C97H55N5O2 and a molecular weight of 1322.54 g/mol. Its IUPAC name is 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile
PubChem CID146262685
Molecular FormulaC97H55N5O2
Molecular Weight1322.54 g/mol
Exact Mass1321.44
IUPAC Name3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3ccc4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6cc(-c7ccc8ccccc8c7-c7ccc8ccc9cccnc9c8n7)ccc65)c5cccnc5c4n3)c2)c1
InChIInChI=1S/C97H55N5O2/c98-56-57-16-13-18-61(48-57)66-49-67(62-35-42-83-89(54-62)103-87-30-11-9-28-81(87)96(83)77-25-6-3-21-71(77)72-22-4-7-26-78(72)96)51-68(50-66)85-44-39-65-53-75(74-24-15-47-100-95(74)94(65)101-85)63-36-41-80-76(52-63)73-23-5-8-27-79(73)97(80)82-29-10-12-31-88(82)104-90-55-64(37-43-84(90)97)70-40-34-58-17-1-2-20-69(58)91(70)86-45-38-60-33-32-59-19-14-46-99-92(59)93(60)102-86/h1-55H
InChIKeyPWVNRYBBDBOVOI-UHFFFAOYSA-N
XLogP23.84
TPSA93.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001322.54
LogP ≤ 523.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile?
The IUPAC name of 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile (CID 146262685) is 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile.
What is the SMILES notation for 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile?
The canonical SMILES for 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4ccccc43)cc(-c3ccc4cc(-c5ccc6c(c5)-c5ccccc5C65c6ccccc6Oc6cc(-c7ccc8ccccc8c7-c7ccc8ccc9cccnc9c8n7)ccc65)c5cccnc5c4n3)c2)c1.
What is the InChIKey of 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile?
The InChIKey is PWVNRYBBDBOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H55N5O2/c98-56-57-16-13-18-61(48-57)66-49-67(62-35-42-83-89(54-62)103-87-30-11-9-28-81(87)96(83)77-25-6-3-21-71(77)72-22-4-7-26-78(72)96)51-68(50-66)85-44-39-65-53-75(74-24-15-47-100-95(74)94(65)101-85)63-36-41-80-76(52-63)73-23-5-8-27-79(73)97(80)82-29-10-12-31-88(82)104-90-55-64(37-43-84(90)97)70-40-34-58-17-1-2-20-69(58)91(70)86-45-38-60-33-32-59-19-14-46-99-92(59)93(60)102-86/h1-55H.
What are the key properties of 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile?
3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile has a molecular weight of 1322.54 g/mol, XLogP of 23.84, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[3'-[1-(1,10-phenanthrolin-2-yl)naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]-1,10-phenanthrolin-2-yl]-5-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl]benzonitrile is sourced from PubChem (CID 146262685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).