9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene

C19H18 — CID 142766365

IUPAC9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene
SMILES[2H]CC1(C[2H])CC1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C19H18/c1-19(2)12-18(19)17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17/h3-11,18H,12H2,1-2H3/i1D,2D
InChIKeyCMSCTEZDIDVRPE-QDNHWIQGSA-N
MW248.37 g/mol
LogP5.51
Rot. Bonds3

About 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene

9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene (PubChem CID 142766365) has the molecular formula C19H18 and a molecular weight of 248.37 g/mol. Its IUPAC name is 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene.

Molecular Properties

Compound Name9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene
PubChem CID142766365
Molecular FormulaC19H18
Molecular Weight248.37 g/mol
Exact Mass248.15
IUPAC Name9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene
SMILES[2H]CC1(C[2H])CC1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C19H18/c1-19(2)12-18(19)17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17/h3-11,18H,12H2,1-2H3/i1D,2D
InChIKeyCMSCTEZDIDVRPE-QDNHWIQGSA-N
XLogP5.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500248.37
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene?
The IUPAC name of 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene (CID 142766365) is 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene.
What is the SMILES notation for 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene?
The canonical SMILES for 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene is [2H]CC1(C[2H])CC1c1cc2ccccc2c2ccccc12.
What is the InChIKey of 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene?
The InChIKey is CMSCTEZDIDVRPE-QDNHWIQGSA-N. The full InChI is InChI=1S/C19H18/c1-19(2)12-18(19)17-11-13-7-3-4-8-14(13)15-9-5-6-10-16(15)17/h3-11,18H,12H2,1-2H3/i1D,2D.
What are the key properties of 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene?
9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene has a molecular weight of 248.37 g/mol, XLogP of 5.51, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,2-bis(deuteriomethyl)cyclopropyl]phenanthrene is sourced from PubChem (CID 142766365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).