3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile

C69H39N3O2 — CID 166734094

IUPAC3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3c(-c4cc5ccc(-c6ccc7c(c6)Oc6ccccc6C76c7ccccc7-c7ccccc76)nc5c5ncccc45)cccc32)c1
InChIInChI=1S/C69H39N3O2/c70-40-41-14-11-15-42(36-41)43-29-32-58-63(38-43)73-62-28-10-8-25-56(62)69(58)54-23-6-3-18-50(54)65-48(19-12-26-59(65)69)51-37-45-31-34-60(72-66(45)67-49(51)20-13-35-71-67)44-30-33-57-64(39-44)74-61-27-9-7-24-55(61)68(57)52-21-4-1-16-46(52)47-17-2-5-22-53(47)68/h1-39H
InChIKeyOBPDJQSJWCONPI-UHFFFAOYSA-N
MW942.09 g/mol
LogP16.59
Rot. Bonds3

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

3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile (PubChem CID 166734094) has the molecular formula C69H39N3O2 and a molecular weight of 942.09 g/mol. Its IUPAC name is 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
PubChem CID166734094
Molecular FormulaC69H39N3O2
Molecular Weight942.09 g/mol
Exact Mass941.30
IUPAC Name3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3c(-c4cc5ccc(-c6ccc7c(c6)Oc6ccccc6C76c7ccccc7-c7ccccc76)nc5c5ncccc45)cccc32)c1
InChIInChI=1S/C69H39N3O2/c70-40-41-14-11-15-42(36-41)43-29-32-58-63(38-43)73-62-28-10-8-25-56(62)69(58)54-23-6-3-18-50(54)65-48(19-12-26-59(65)69)51-37-45-31-34-60(72-66(45)67-49(51)20-13-35-71-67)44-30-33-57-64(39-44)74-61-27-9-7-24-55(61)68(57)52-21-4-1-16-46(52)47-17-2-5-22-53(47)68/h1-39H
InChIKeyOBPDJQSJWCONPI-UHFFFAOYSA-N
XLogP16.59
TPSA68.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.09
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-4-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 155476623
3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
CID 139522946
6-[3-[3-[4-(3,5-diphenylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]phenyl]-2-[2'-(1,10-phenanthrolin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-1,10-phenanthroline
CID 146343182
3-[9-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,10-phenanthrolin-2-yl]benzonitrile
CID 146266520
2-phenyl-1-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)benzimidazole;2-phenyl-4-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)quinazoline;3-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile;4-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile;2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)-1,10-phenanthroline
CID 159494540
4-[4-[3-[2-[3-[6'-cyano-4-[3-[4-[6-[3-(6'-cyanospiro[fluorene-9,9'-xanthene]-3'-yl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-6-phenylpyrimidin-4-yl]phenyl]phenyl]-6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 163794326
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
2-(9,9-diphenyl-5-triphenylen-2-ylfluoren-2-yl)-6-[7-[7-(1,10-phenanthrolin-2-yl)-9,9-diphenylfluoren-3-yl]triphenylen-2-yl]-1,10-phenanthroline
CID 137395647
3-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile;4-[4-[4-[4-(5-methyl-2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]naphthalen-1-yl]benzonitrile;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)pyrimidine;5-methyl-2,4-diphenyl-6-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)pyrimidine
CID 159092205
3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
CID 139523105
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571
3-[3-[4-[6'-(3-cyanophenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 146362166

Frequently Asked Questions

What is the IUPAC name of 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile?
The IUPAC name of 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile (CID 166734094) is 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile.
What is the SMILES notation for 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile?
The canonical SMILES for 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)Oc2ccccc2C32c3ccccc3-c3c(-c4cc5ccc(-c6ccc7c(c6)Oc6ccccc6C76c7ccccc7-c7ccccc76)nc5c5ncccc45)cccc32)c1.
What is the InChIKey of 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile?
The InChIKey is OBPDJQSJWCONPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H39N3O2/c70-40-41-14-11-15-42(36-41)43-29-32-58-63(38-43)73-62-28-10-8-25-56(62)69(58)54-23-6-3-18-50(54)65-48(19-12-26-59(65)69)51-37-45-31-34-60(72-66(45)67-49(51)20-13-35-71-67)44-30-33-57-64(39-44)74-61-27-9-7-24-55(61)68(57)52-21-4-1-16-46(52)47-17-2-5-22-53(47)68/h1-39H.
What are the key properties of 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile?
3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile has a molecular weight of 942.09 g/mol, XLogP of 16.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(9-spiro[fluorene-9,9'-xanthene]-3'-yl-1,10-phenanthrolin-5-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile is sourced from PubChem (CID 166734094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).