3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile

C44H25N3 — CID 139522946

IUPAC3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc5cccnc5c5ncccc45)ccc2-3)c1
InChIInChI=1S/C44H25N3/c45-26-27-8-5-9-28(22-27)29-16-18-34-35-19-17-30(37-23-31-10-6-20-46-42(31)43-36(37)13-7-21-47-43)25-41(35)44(40(34)24-29)38-14-3-1-11-32(38)33-12-2-4-15-39(33)44/h1-25H
InChIKeyJJQWMKILSIRLMH-UHFFFAOYSA-N
MW595.71 g/mol
LogP10.33
Rot. Bonds2

About 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile

3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile (PubChem CID 139522946) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile.

Molecular Properties

Compound Name3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
PubChem CID139522946
Molecular FormulaC44H25N3
Molecular Weight595.71 g/mol
Exact Mass595.20
IUPAC Name3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc5cccnc5c5ncccc45)ccc2-3)c1
InChIInChI=1S/C44H25N3/c45-26-27-8-5-9-28(22-27)29-16-18-34-35-19-17-30(37-23-31-10-6-20-46-42(31)43-36(37)13-7-21-47-43)25-41(35)44(40(34)24-29)38-14-3-1-11-32(38)33-12-2-4-15-39(33)44/h1-25H
InChIKeyJJQWMKILSIRLMH-UHFFFAOYSA-N
XLogP10.33
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
CID 139523105
5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline
CID 155460544
2'-(1,10-phenanthrolin-5-yl)spiro[2-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene-10,9'-fluorene]
CID 121308429
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
3-quinolin-8-ylbenzonitrile
CID 4189045
4-[4-[4,6-bis[3-(1,10-phenanthrolin-5-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 137484596
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
7'-(10-phenanthren-9-ylanthracen-9-yl)-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 90194777
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
8-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
3-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-6-(4-phenylphenyl)pyrimidin-4-yl]benzonitrile
CID 153302675
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010

Frequently Asked Questions

What is the IUPAC name of 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
The IUPAC name of 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile (CID 139522946) is 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile.
What is the SMILES notation for 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
The canonical SMILES for 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc5cccnc5c5ncccc45)ccc2-3)c1.
What is the InChIKey of 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
The InChIKey is JJQWMKILSIRLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c45-26-27-8-5-9-28(22-27)29-16-18-34-35-19-17-30(37-23-31-10-6-20-46-42(31)43-36(37)13-7-21-47-43)25-41(35)44(40(34)24-29)38-14-3-1-11-32(38)33-12-2-4-15-39(33)44/h1-25H.
What are the key properties of 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile has a molecular weight of 595.71 g/mol, XLogP of 10.33, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile is sourced from PubChem (CID 139522946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).