sodium;furan;hydride;1,2,3,4-tetrahydrochrysene

C22H21NaO — CID 174855997

IUPACsodium;furan;hydride;1,2,3,4-tetrahydrochrysene
SMILES[H-].[Na+].c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccoc1
InChIInChI=1S/C18H16.C4H4O.Na.H/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1;;/h1,3,5,7,9-12H,2,4,6,8H2;1-4H;;/q;;+1;-1
InChIKeyDVBWXOCKSGXMSR-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.27
Rot. Bonds

About sodium;furan;hydride;1,2,3,4-tetrahydrochrysene

sodium;furan;hydride;1,2,3,4-tetrahydrochrysene (PubChem CID 174855997) has the molecular formula C22H21NaO and a molecular weight of 324.40 g/mol. Its IUPAC name is sodium;furan;hydride;1,2,3,4-tetrahydrochrysene.

Molecular Properties

Compound Namesodium;furan;hydride;1,2,3,4-tetrahydrochrysene
PubChem CID174855997
Molecular FormulaC22H21NaO
Molecular Weight324.40 g/mol
Exact Mass324.15
IUPAC Namesodium;furan;hydride;1,2,3,4-tetrahydrochrysene
SMILES[H-].[Na+].c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccoc1
InChIInChI=1S/C18H16.C4H4O.Na.H/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1;;/h1,3,5,7,9-12H,2,4,6,8H2;1-4H;;/q;;+1;-1
InChIKeyDVBWXOCKSGXMSR-UHFFFAOYSA-N
XLogP3.27
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;furan;hydride;1,2,3,4-tetrahydrochrysene?
The IUPAC name of sodium;furan;hydride;1,2,3,4-tetrahydrochrysene (CID 174855997) is sodium;furan;hydride;1,2,3,4-tetrahydrochrysene.
What is the SMILES notation for sodium;furan;hydride;1,2,3,4-tetrahydrochrysene?
The canonical SMILES for sodium;furan;hydride;1,2,3,4-tetrahydrochrysene is [H-].[Na+].c1ccc2c(c1)ccc1c3c(ccc12)CCCC3.c1ccoc1.
What is the InChIKey of sodium;furan;hydride;1,2,3,4-tetrahydrochrysene?
The InChIKey is DVBWXOCKSGXMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C4H4O.Na.H/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;1-2-4-5-3-1;;/h1,3,5,7,9-12H,2,4,6,8H2;1-4H;;/q;;+1;-1.
What are the key properties of sodium;furan;hydride;1,2,3,4-tetrahydrochrysene?
sodium;furan;hydride;1,2,3,4-tetrahydrochrysene has a molecular weight of 324.40 g/mol, XLogP of 3.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;furan;hydride;1,2,3,4-tetrahydrochrysene is sourced from PubChem (CID 174855997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).