2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile

C51H30N4 — CID 140767611

IUPAC2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C51H30N4/c1-53-45-24-14-15-33(32-52)50(45)34-29-35(54-46-25-10-4-18-39(46)40-19-5-11-26-47(40)54)31-36(30-34)55-48-27-12-8-22-43(48)51(44-23-9-13-28-49(44)55)41-20-6-2-16-37(41)38-17-3-7-21-42(38)51/h2-31H
InChIKeyDLKSINPTNDJYIK-UHFFFAOYSA-N
MW698.83 g/mol
LogP13.02
Rot. Bonds3

About 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile

2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile (PubChem CID 140767611) has the molecular formula C51H30N4 and a molecular weight of 698.83 g/mol. Its IUPAC name is 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile.

Molecular Properties

Compound Name2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
PubChem CID140767611
Molecular FormulaC51H30N4
Molecular Weight698.83 g/mol
Exact Mass698.25
IUPAC Name2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C51H30N4/c1-53-45-24-14-15-33(32-52)50(45)34-29-35(54-46-25-10-4-18-39(46)40-19-5-11-26-47(40)54)31-36(30-34)55-48-27-12-8-22-43(48)51(44-23-9-13-28-49(44)55)41-20-6-2-16-37(41)38-17-3-7-21-42(38)51/h2-31H
InChIKeyDLKSINPTNDJYIK-UHFFFAOYSA-N
XLogP13.02
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.83
LogP ≤ 513.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-pyrido[4,3-b]indol-5-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzene-1,3-dicarbonitrile
CID 126496644
10-[3-carbazol-9-yl-5-(2,3-diisocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene];10-[3-carbazol-9-yl-5-(2-isocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene];10-[3-carbazol-9-yl-5-(3-isocyanophenyl)phenyl]spiro[acridine-9,9'-fluorene];4-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)benzonitrile
CID 160622619
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
5-isocyano-4-pyrido[4,3-b]indol-5-yl-2-spiro[acridine-9,9'-fluorene]-10-ylbenzonitrile
CID 140767657
3-isocyano-2-[9-(9-phenylcarbazol-2-yl)carbazol-3-yl]benzonitrile
CID 155645685
3-carbazol-9-yl-2-(5-carbazol-9-yl-2-isocyanophenyl)benzonitrile
CID 169076205
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392
5-[2-[3-carbazol-9-yl-5-(9,9-dimethylacridin-10-yl)phenyl]phenyl]benzene-1,2,4-tricarbonitrile
CID 126496704
10-[3-[2-(3,4-diisocyanophenyl)phenyl]-5-pyrido[4,3-b]indol-5-ylphenyl]-9,9-dimethylacridine;2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,3-dicarbonitrile;2-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]benzene-1,4-dicarbonitrile;3-[2-[3-(9,9-dimethylacridin-10-yl)-5-pyrido[4,3-b]indol-5-ylphenyl]phenyl]-5-isocyanobenzonitrile
CID 161425675
9-[2-[2-(3-carbazol-9-ylphenyl)-3-cyanophenyl]phenyl]-5-isocyanocarbazole-3-carbonitrile
CID 155604721
2-(4-carbazol-9-ylphenyl)-5-[2-(1-isocyanocarbazol-9-yl)phenyl]benzonitrile
CID 155604643
2-[8-(2-cyanophenyl)-9-phenylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645760

Frequently Asked Questions

What is the IUPAC name of 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile?
The IUPAC name of 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile (CID 140767611) is 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile.
What is the SMILES notation for 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile?
The canonical SMILES for 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1cc(N2c3ccccc3C3(c4ccccc4-c4ccccc43)c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile?
The InChIKey is DLKSINPTNDJYIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H30N4/c1-53-45-24-14-15-33(32-52)50(45)34-29-35(54-46-25-10-4-18-39(46)40-19-5-11-26-47(40)54)31-36(30-34)55-48-27-12-8-22-43(48)51(44-23-9-13-28-49(44)55)41-20-6-2-16-37(41)38-17-3-7-21-42(38)51/h2-31H.
What are the key properties of 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile?
2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile has a molecular weight of 698.83 g/mol, XLogP of 13.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile is sourced from PubChem (CID 140767611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).