7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile

C44H23F2N3O — CID 168853269

IUPAC7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3cc(-c4ccc(-c5ccc6c(F)cc7cc(F)cnc7c6n5)cc4)ccc3O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C44H23F2N3O/c45-30-20-29-22-38(46)33-15-16-39(49-43(33)42(29)48-24-30)27-12-10-26(11-13-27)28-14-18-41-37(21-28)44(36-19-25(23-47)9-17-40(36)50-41)34-7-3-1-5-31(34)32-6-2-4-8-35(32)44/h1-22,24H
InChIKeyOQHIPQVSDZIQBT-UHFFFAOYSA-N
MW647.68 g/mol
LogP10.74
Rot. Bonds2

About 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile

7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile (PubChem CID 168853269) has the molecular formula C44H23F2N3O and a molecular weight of 647.68 g/mol. Its IUPAC name is 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile.

Molecular Properties

Compound Name7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile
PubChem CID168853269
Molecular FormulaC44H23F2N3O
Molecular Weight647.68 g/mol
Exact Mass647.18
IUPAC Name7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile
SMILESN#Cc1ccc2c(c1)C1(c3cc(-c4ccc(-c5ccc6c(F)cc7cc(F)cnc7c6n5)cc4)ccc3O2)c2ccccc2-c2ccccc21
InChIInChI=1S/C44H23F2N3O/c45-30-20-29-22-38(46)33-15-16-39(49-43(33)42(29)48-24-30)27-12-10-26(11-13-27)28-14-18-41-37(21-28)44(36-19-25(23-47)9-17-40(36)50-41)34-7-3-1-5-31(34)32-6-2-4-8-35(32)44/h1-22,24H
InChIKeyOQHIPQVSDZIQBT-UHFFFAOYSA-N
XLogP10.74
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.68
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile?
The IUPAC name of 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile (CID 168853269) is 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile.
What is the SMILES notation for 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile?
The canonical SMILES for 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile is N#Cc1ccc2c(c1)C1(c3cc(-c4ccc(-c5ccc6c(F)cc7cc(F)cnc7c6n5)cc4)ccc3O2)c2ccccc2-c2ccccc21.
What is the InChIKey of 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile?
The InChIKey is OQHIPQVSDZIQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23F2N3O/c45-30-20-29-22-38(46)33-15-16-39(49-43(33)42(29)48-24-30)27-12-10-26(11-13-27)28-14-18-41-37(21-28)44(36-19-25(23-47)9-17-40(36)50-41)34-7-3-1-5-31(34)32-6-2-4-8-35(32)44/h1-22,24H.
What are the key properties of 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile?
7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile has a molecular weight of 647.68 g/mol, XLogP of 10.74, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-[4-(5,8-difluoro-1,10-phenanthrolin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-carbonitrile is sourced from PubChem (CID 168853269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).