5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile

C44H25N5 — CID 140767657

IUPAC5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1-n1c2ccccc2c2cnccc21
InChIInChI=1S/C44H25N5/c1-46-37-24-28(26-45)42(25-43(37)48-38-19-9-4-14-31(38)32-27-47-23-22-39(32)48)49-40-20-10-7-17-35(40)44(36-18-8-11-21-41(36)49)33-15-5-2-12-29(33)30-13-3-6-16-34(30)44/h2-25,27H
InChIKeyFPVWYMYVPDQJNP-UHFFFAOYSA-N
MW623.72 g/mol
LogP10.75
Rot. Bonds2

About 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile

5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile (PubChem CID 140767657) has the molecular formula C44H25N5 and a molecular weight of 623.72 g/mol. Its IUPAC name is 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile.

Molecular Properties

Compound Name5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
PubChem CID140767657
Molecular FormulaC44H25N5
Molecular Weight623.72 g/mol
Exact Mass623.21
IUPAC Name5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
SMILES[C-]#[N+]c1cc(C#N)c(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1-n1c2ccccc2c2cnccc21
InChIInChI=1S/C44H25N5/c1-46-37-24-28(26-45)42(25-43(37)48-38-19-9-4-14-31(38)32-27-47-23-22-39(32)48)49-40-20-10-7-17-35(40)44(36-18-8-11-21-41(36)49)33-15-5-2-12-29(33)30-13-3-6-16-34(30)44/h2-25,27H
InChIKeyFPVWYMYVPDQJNP-UHFFFAOYSA-N
XLogP10.75
TPSA49.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.72
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-4,5-diisocyanobenzonitrile;4-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-5-isocyanobenzene-1,3-dicarbonitrile;10-(4-isocyano-3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene];5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile;3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 159404542
2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
CID 126496644
7'-isocyano-10-(3-pyrido[4,3-b]indol-5-ylphenyl)spiro[acridine-9,9'-fluorene]-2'-carbonitrile
CID 140761302
2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
CID 140767611
2-spiro[acridine-9,9'-fluorene]-10-yl-5-(4-spiro[acridine-9,9'-fluorene]-10-yl-3-pyridinyl)benzonitrile
CID 139523775
4-benzo[b]carbazol-5-yl-2-carbazol-9-yl-5-isocyanobenzonitrile
CID 153462231
2,5-bis(23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17,19,21-dodecaen-23-yl)-4-isocyanobenzonitrile
CID 153462054
2-carbazol-9-yl-4-[4-(2-carbazol-9-yl-3-isocyanophenyl)-3-pyridinyl]benzonitrile
CID 155604034
4-carbazol-9-yl-5-isocyano-2-(4-triphenylsilylphenyl)benzonitrile
CID 153318409
2-carbazol-9-yl-5-(19,19-dimethyl-11-phenyl-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.018,26.020,25]heptacosa-1(27),2(14),3,5,7,9,12,16,18(26),20,22,24-dodecaen-15-yl)-4-isocyanobenzonitrile
CID 153462626
2-fluoro-3-isocyano-4-spiro[fluorene-9,7'-indeno[2,1-b]carbazole]-5'-ylbenzonitrile
CID 140701449
2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile
CID 126492630

Frequently Asked Questions

What is the IUPAC name of 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile?
The IUPAC name of 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile (CID 140767657) is 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile.
What is the SMILES notation for 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile?
The canonical SMILES for 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile is [C-]#[N+]c1cc(C#N)c(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc1-n1c2ccccc2c2cnccc21.
What is the InChIKey of 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile?
The InChIKey is FPVWYMYVPDQJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N5/c1-46-37-24-28(26-45)42(25-43(37)48-38-19-9-4-14-31(38)32-27-47-23-22-39(32)48)49-40-20-10-7-17-35(40)44(36-18-8-11-21-41(36)49)33-15-5-2-12-29(33)30-13-3-6-16-34(30)44/h2-25,27H.
What are the key properties of 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile?
5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile has a molecular weight of 623.72 g/mol, XLogP of 10.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile is sourced from PubChem (CID 140767657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).