3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile

C44H25N3 — CID 139523105

IUPAC3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc5cccnc5c5cnccc45)ccc2-3)c1
InChIInChI=1S/C44H25N3/c45-25-27-7-5-8-28(21-27)29-14-16-35-36-17-15-30(37-22-31-9-6-19-47-43(31)38-26-46-20-18-32(37)38)24-42(36)44(41(35)23-29)39-12-3-1-10-33(39)34-11-2-4-13-40(34)44/h1-24,26H
InChIKeyJBXHEDYMEXQJCN-UHFFFAOYSA-N
MW595.71 g/mol
LogP10.33
Rot. Bonds2

About 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile

3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile (PubChem CID 139523105) has the molecular formula C44H25N3 and a molecular weight of 595.71 g/mol. Its IUPAC name is 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile.

Molecular Properties

Compound Name3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
PubChem CID139523105
Molecular FormulaC44H25N3
Molecular Weight595.71 g/mol
Exact Mass595.20
IUPAC Name3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc5cccnc5c5cnccc45)ccc2-3)c1
InChIInChI=1S/C44H25N3/c45-25-27-7-5-8-28(21-27)29-14-16-35-36-17-15-30(37-22-31-9-6-19-47-43(31)38-26-46-20-18-32(37)38)24-42(36)44(41(35)23-29)39-12-3-1-10-33(39)34-11-2-4-13-40(34)44/h1-24,26H
InChIKeyJBXHEDYMEXQJCN-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'-(1,10-phenanthrolin-5-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile
CID 139522946
7'-[3-[6-phenyl-4-(4-phenylphenyl)-2-pyridinyl]-5-pyridin-3-ylphenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 171421385
5-(4-spiro[benzo[a]phenalene-7,9'-fluorene]-9-ylphenyl)-1,10-phenanthroline
CID 155460544
3-quinolin-8-ylbenzonitrile
CID 4189045
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
4-(2-pyridin-3-yl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidin-4-yl)benzonitrile
CID 130267974
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
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
7'-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162775697
3-[7'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-thioxanthene]-2'-yl]benzonitrile
CID 146362369
8-[4-[4-phenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 167359606
5-[9-(5-cyano-3-pyridinyl)spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl]pyridine-3-carbonitrile
CID 118397676

Frequently Asked Questions

What is the IUPAC name of 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
The IUPAC name of 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile (CID 139523105) is 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile.
What is the SMILES notation for 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
The canonical SMILES for 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile is N#Cc1cccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4cc5cccnc5c5cnccc45)ccc2-3)c1.
What is the InChIKey of 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
The InChIKey is JBXHEDYMEXQJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3/c45-25-27-7-5-8-28(21-27)29-14-16-35-36-17-15-30(37-22-31-9-6-19-47-43(31)38-26-46-20-18-32(37)38)24-42(36)44(41(35)23-29)39-12-3-1-10-33(39)34-11-2-4-13-40(34)44/h1-24,26H.
What are the key properties of 3-[7'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile?
3-[7'-(1,9-phenanthrolin-6-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'-(1,9-phenanthrolin-6-yl)-9,9'-spirobi[fluorene]-2'-yl]benzonitrile is sourced from PubChem (CID 139523105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).