10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene

C27H28O2 — CID 56931273

IUPAC10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene
SMILESCOc1cc2c(Cc3ccc(C(C)(C)C)cc3)cc3ccccc3c2cc1OC
InChIInChI=1S/C27H28O2/c1-27(2,3)21-12-10-18(11-13-21)14-20-15-19-8-6-7-9-22(19)24-17-26(29-5)25(28-4)16-23(20)24/h6-13,15-17H,14H2,1-5H3
InChIKeyGWOFPKMJNSSMRB-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.90
Rot. Bonds4

About 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene

10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene (PubChem CID 56931273) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene.

Molecular Properties

Compound Name10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene
PubChem CID56931273
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene
SMILESCOc1cc2c(Cc3ccc(C(C)(C)C)cc3)cc3ccccc3c2cc1OC
InChIInChI=1S/C27H28O2/c1-27(2,3)21-12-10-18(11-13-21)14-20-15-19-8-6-7-9-22(19)24-17-26(29-5)25(28-4)16-23(20)24/h6-13,15-17H,14H2,1-5H3
InChIKeyGWOFPKMJNSSMRB-UHFFFAOYSA-N
XLogP6.90
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene?
The IUPAC name of 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene (CID 56931273) is 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene.
What is the SMILES notation for 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene?
The canonical SMILES for 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene is COc1cc2c(Cc3ccc(C(C)(C)C)cc3)cc3ccccc3c2cc1OC.
What is the InChIKey of 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene?
The InChIKey is GWOFPKMJNSSMRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-27(2,3)21-12-10-18(11-13-21)14-20-15-19-8-6-7-9-22(19)24-17-26(29-5)25(28-4)16-23(20)24/h6-13,15-17H,14H2,1-5H3.
What are the key properties of 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene?
10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene has a molecular weight of 384.52 g/mol, XLogP of 6.90, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[(4-tert-butylphenyl)methyl]-2,3-dimethoxyphenanthrene is sourced from PubChem (CID 56931273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).