3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile

C43H23N3O2 — CID 165387657

IUPAC3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1ccc(N2C3=C(Oc4ccccc42)C2(c4ccccc4-c4ccccc42)c2oc4ccccc4c23)cc1
InChIInChI=1S/C43H23N3O2/c1-45-34-17-10-11-27(25-44)38(34)26-21-23-28(24-22-26)46-35-18-7-9-20-37(35)48-42-40(46)39-31-14-4-8-19-36(31)47-41(39)43(42)32-15-5-2-12-29(32)30-13-3-6-16-33(30)43/h2-24H
InChIKeySHWSZKBFXGYEAW-UHFFFAOYSA-N
MW613.68 g/mol
LogP10.75
Rot. Bonds2

About 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile

3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile (PubChem CID 165387657) has the molecular formula C43H23N3O2 and a molecular weight of 613.68 g/mol. Its IUPAC name is 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile
PubChem CID165387657
Molecular FormulaC43H23N3O2
Molecular Weight613.68 g/mol
Exact Mass613.18
IUPAC Name3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile
SMILES[C-]#[N+]c1cccc(C#N)c1-c1ccc(N2C3=C(Oc4ccccc42)C2(c4ccccc4-c4ccccc42)c2oc4ccccc4c23)cc1
InChIInChI=1S/C43H23N3O2/c1-45-34-17-10-11-27(25-44)38(34)26-21-23-28(24-22-26)46-35-18-7-9-20-37(35)48-42-40(46)39-31-14-4-8-19-36(31)47-41(39)43(42)32-15-5-2-12-29(32)30-13-3-6-16-33(30)43/h2-24H
InChIKeySHWSZKBFXGYEAW-UHFFFAOYSA-N
XLogP10.75
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.68
LogP ≤ 510.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile with MolForge

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Related Compounds

2-[20-[4-(4-cyanophenyl)phenyl]spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-3'-yl]benzonitrile
CID 165387664
4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-20-phenylspiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]
CID 165387658
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]
CID 165387576
2-(3-carbazol-9-yl-5-spiro[acridine-9,9'-fluorene]-10-ylphenyl)-3-isocyanobenzonitrile
CID 140767611
10-(4-spiro[fluorene-9,6'-indeno[2,1-b][1]benzofuran]-10'-ylphenyl)phenothiazine
CID 134551337
2-[6-(2-cyano-6-isocyanophenyl)-9-dibenzofuran-2-ylcarbazol-3-yl]-3-isocyanobenzonitrile
CID 155645790
7-(4,6-diphenyl-1,3,5-triazin-2-yl)-20-phenylspiro[13-oxa-9-thia-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3(8),4,6,14,16,18-octaene-11,9'-fluorene]
CID 165387671
2-[8-(2-cyano-6-isocyanophenyl)-9-(4-phenylphenyl)carbazol-1-yl]benzene-1,3-dicarbonitrile
CID 155645675
2-(8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-3-isocyanobenzonitrile
CID 164971850
10-spiro[fluorene-9,7'-fluoreno[2,3-b][1]benzofuran]-6'-ylphenoxazine
CID 171799143
2,4-diphenyl-6-spiro[9,13-dioxa-20-thiapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-2'-ylbenzonitrile
CID 165387628
2-(2-carbazol-9-yl-6-isocyanophenyl)-3-(10-phenylanthracen-9-yl)benzonitrile
CID 167336392

Frequently Asked Questions

What is the IUPAC name of 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile?
The IUPAC name of 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile (CID 165387657) is 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile.
What is the SMILES notation for 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile?
The canonical SMILES for 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile is [C-]#[N+]c1cccc(C#N)c1-c1ccc(N2C3=C(Oc4ccccc42)C2(c4ccccc4-c4ccccc42)c2oc4ccccc4c23)cc1.
What is the InChIKey of 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile?
The InChIKey is SHWSZKBFXGYEAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H23N3O2/c1-45-34-17-10-11-27(25-44)38(34)26-21-23-28(24-22-26)46-35-18-7-9-20-37(35)48-42-40(46)39-31-14-4-8-19-36(31)47-41(39)43(42)32-15-5-2-12-29(32)30-13-3-6-16-33(30)43/h2-24H.
What are the key properties of 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile?
3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile has a molecular weight of 613.68 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 3-isocyano-2-(4-spiro[9,13-dioxa-20-azapentacyclo[10.8.0.02,10.03,8.014,19]icosa-1(12),2(10),3,5,7,14,16,18-octaene-11,9'-fluorene]-20-ylphenyl)benzonitrile is sourced from PubChem (CID 165387657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).