7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile

C54H31N — CID 90194777

IUPAC7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc1-2
InChIInChI=1S/C54H31N/c55-32-33-25-27-41-42-28-26-35(31-51(42)54(50(41)29-33)48-23-11-9-17-39(48)40-18-10-12-24-49(40)54)52-43-19-5-7-21-45(43)53(46-22-8-6-20-44(46)52)47-30-34-13-1-2-14-36(34)37-15-3-4-16-38(37)47/h1-31H
InChIKeyDGBHBRJUJKTZRY-UHFFFAOYSA-N
MW693.85 g/mol
LogP13.85
Rot. Bonds2

About 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile

7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile (PubChem CID 90194777) has the molecular formula C54H31N and a molecular weight of 693.85 g/mol. Its IUPAC name is 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
PubChem CID90194777
Molecular FormulaC54H31N
Molecular Weight693.85 g/mol
Exact Mass693.25
IUPAC Name7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc1-2
InChIInChI=1S/C54H31N/c55-32-33-25-27-41-42-28-26-35(31-51(42)54(50(41)29-33)48-23-11-9-17-39(48)40-18-10-12-24-49(40)54)52-43-19-5-7-21-45(43)53(46-22-8-6-20-44(46)52)47-30-34-13-1-2-14-36(34)37-15-3-4-16-38(37)47/h1-31H
InChIKeyDGBHBRJUJKTZRY-UHFFFAOYSA-N
XLogP13.85
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.85
LogP ≤ 513.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7'-(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 129024136
7-(4,5-diphenylanthracen-9-yl)spiro[fluorene-9,9'-xanthene]-2-carbonitrile
CID 146215858
4-[4'-(10-naphthalen-2-ylanthracen-9-yl)spiro[fluorene-9,9'-thioxanthene]-2-yl]benzonitrile
CID 146215844
2,19'-di(anthracen-9-yl)spiro[fluorene-9,3'-hexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24-dodecaene]
CID 140836704
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
2'-(10-phenylanthracen-9-yl)-7'-[4-(10-phenylanthracen-9-yl)phenyl]-9,9'-spirobi[fluorene]
CID 58174877
2-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,9'-spirobi[fluorene]
CID 58251701
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
9,9-dimethyl-7-(10-phenanthridin-6-ylanthracen-9-yl)fluorene-2-carbonitrile
CID 90194761
4-phenanthren-9-ylbenzonitrile
CID 89027020
CID 23590230
CID 23590230
2-(4-chloro-2-phenanthren-9-ylphenyl)-9,9'-spirobi[fluorene]
CID 139546668

Frequently Asked Questions

What is the IUPAC name of 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The IUPAC name of 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile (CID 90194777) is 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile.
What is the SMILES notation for 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The canonical SMILES for 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)ccc1-2.
What is the InChIKey of 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
The InChIKey is DGBHBRJUJKTZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N/c55-32-33-25-27-41-42-28-26-35(31-51(42)54(50(41)29-33)48-23-11-9-17-39(48)40-18-10-12-24-49(40)54)52-43-19-5-7-21-45(43)53(46-22-8-6-20-44(46)52)47-30-34-13-1-2-14-36(34)37-15-3-4-16-38(37)47/h1-31H.
What are the key properties of 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile?
7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile has a molecular weight of 693.85 g/mol, XLogP of 13.85, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile is sourced from PubChem (CID 90194777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).