9-isothiocyanato-9-phenylfluorene

C20H13NS — CID 42603628

IUPAC9-isothiocyanato-9-phenylfluorene
SMILESS=C=NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H13NS/c22-14-21-20(15-8-2-1-3-9-15)18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13H
InChIKeyFBAPCSPMPYQZHH-UHFFFAOYSA-N
MW299.40 g/mol
LogP5.06
Rot. Bonds2

About 9-isothiocyanato-9-phenylfluorene

9-isothiocyanato-9-phenylfluorene (PubChem CID 42603628) has the molecular formula C20H13NS and a molecular weight of 299.40 g/mol. Its IUPAC name is 9-isothiocyanato-9-phenylfluorene.

Molecular Properties

Compound Name9-isothiocyanato-9-phenylfluorene
PubChem CID42603628
Molecular FormulaC20H13NS
Molecular Weight299.40 g/mol
Exact Mass299.08
IUPAC Name9-isothiocyanato-9-phenylfluorene
SMILESS=C=NC1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C20H13NS/c22-14-21-20(15-8-2-1-3-9-15)18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13H
InChIKeyFBAPCSPMPYQZHH-UHFFFAOYSA-N
XLogP5.06
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500299.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 9-isothiocyanato-9-phenylfluorene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

9,9-diphenylfluorene;methane
CID 145331804
9,9-diphenylfluorene;methane
CID 145140147
9-azido-9-(4-methylphenyl)fluorene
CID 170607115
9-phenyl-9-(9-phenylfluoren-9-yl)peroxyfluorene
CID 5257445
14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol
CID 13358152
9-cyclopentyl-9-phenylfluorene
CID 59853281
9,9-diphenylfluorene;propane
CID 158205050
9,9-diphenylfluorene;methoxymethane
CID 143139467
9,9,18,18,27,27-hexakis-phenylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaene
CID 59217347
bis(9,9-diphenylfluorene);ethane;propane
CID 144938803
4-(9-phenylfluoren-9-yl)pyridine
CID 130393979
9-(2-fluorophenyl)-9-phenylfluorene
CID 102442885

Frequently Asked Questions

What is the IUPAC name of 9-isothiocyanato-9-phenylfluorene?
The IUPAC name of 9-isothiocyanato-9-phenylfluorene (CID 42603628) is 9-isothiocyanato-9-phenylfluorene.
What is the SMILES notation for 9-isothiocyanato-9-phenylfluorene?
The canonical SMILES for 9-isothiocyanato-9-phenylfluorene is S=C=NC1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-isothiocyanato-9-phenylfluorene?
The InChIKey is FBAPCSPMPYQZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NS/c22-14-21-20(15-8-2-1-3-9-15)18-12-6-4-10-16(18)17-11-5-7-13-19(17)20/h1-13H.
What are the key properties of 9-isothiocyanato-9-phenylfluorene?
9-isothiocyanato-9-phenylfluorene has a molecular weight of 299.40 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-isothiocyanato-9-phenylfluorene is sourced from PubChem (CID 42603628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).