9,9-bis(3-isocyanatopropyl)fluorene

C21H20N2O2 — CID 19819910

IUPAC9,9-bis(3-isocyanatopropyl)fluorene
SMILESO=C=NCCCC1(CCCN=C=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20N2O2/c24-15-22-13-5-11-21(12-6-14-23-16-25)19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10H,5-6,11-14H2
InChIKeyRNTJQCYDWPRCSV-UHFFFAOYSA-N
MW332.40 g/mol
LogP4.19
Rot. Bonds8

About 9,9-bis(3-isocyanatopropyl)fluorene

9,9-bis(3-isocyanatopropyl)fluorene (PubChem CID 19819910) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is 9,9-bis(3-isocyanatopropyl)fluorene.

Molecular Properties

Compound Name9,9-bis(3-isocyanatopropyl)fluorene
PubChem CID19819910
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name9,9-bis(3-isocyanatopropyl)fluorene
SMILESO=C=NCCCC1(CCCN=C=O)c2ccccc2-c2ccccc21
InChIInChI=1S/C21H20N2O2/c24-15-22-13-5-11-21(12-6-14-23-16-25)19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10H,5-6,11-14H2
InChIKeyRNTJQCYDWPRCSV-UHFFFAOYSA-N
XLogP4.19
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-isocyanatopropyl)fluorene?
The IUPAC name of 9,9-bis(3-isocyanatopropyl)fluorene (CID 19819910) is 9,9-bis(3-isocyanatopropyl)fluorene.
What is the SMILES notation for 9,9-bis(3-isocyanatopropyl)fluorene?
The canonical SMILES for 9,9-bis(3-isocyanatopropyl)fluorene is O=C=NCCCC1(CCCN=C=O)c2ccccc2-c2ccccc21.
What is the InChIKey of 9,9-bis(3-isocyanatopropyl)fluorene?
The InChIKey is RNTJQCYDWPRCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2/c24-15-22-13-5-11-21(12-6-14-23-16-25)19-9-3-1-7-17(19)18-8-2-4-10-20(18)21/h1-4,7-10H,5-6,11-14H2.
What are the key properties of 9,9-bis(3-isocyanatopropyl)fluorene?
9,9-bis(3-isocyanatopropyl)fluorene has a molecular weight of 332.40 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(3-isocyanatopropyl)fluorene is sourced from PubChem (CID 19819910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).