6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine

C26H27ClN4 — CID 175947897

IUPAC6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine
SMILESC/C(=C\Cc1cc2ccccc2cc1C)CC/C=C(\C)Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C26H27ClN4/c1-18(11-12-21-14-23-10-5-4-9-22(23)13-20(21)3)7-6-8-19(2)15-31-17-30-24-25(27)28-16-29-26(24)31/h4-5,8-11,13-14,16-17H,6-7,12,15H2,1-3H3/b18-11+,19-8+
InChIKeyJBHJOFZSYYRLOE-YBAQAESASA-N
MW430.98 g/mol
LogP6.86
Rot. Bonds7

About 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine

6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine (PubChem CID 175947897) has the molecular formula C26H27ClN4 and a molecular weight of 430.98 g/mol. Its IUPAC name is 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine.

Molecular Properties

Compound Name6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine
PubChem CID175947897
Molecular FormulaC26H27ClN4
Molecular Weight430.98 g/mol
Exact Mass430.19
IUPAC Name6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine
SMILESC/C(=C\Cc1cc2ccccc2cc1C)CC/C=C(\C)Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C26H27ClN4/c1-18(11-12-21-14-23-10-5-4-9-22(23)13-20(21)3)7-6-8-19(2)15-31-17-30-24-25(27)28-16-29-26(24)31/h4-5,8-11,13-14,16-17H,6-7,12,15H2,1-3H3/b18-11+,19-8+
InChIKeyJBHJOFZSYYRLOE-YBAQAESASA-N
XLogP6.86
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine?
The IUPAC name of 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine (CID 175947897) is 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine.
What is the SMILES notation for 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine?
The canonical SMILES for 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine is C/C(=C\Cc1cc2ccccc2cc1C)CC/C=C(\C)Cn1cnc2c(Cl)ncnc21.
What is the InChIKey of 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine?
The InChIKey is JBHJOFZSYYRLOE-YBAQAESASA-N. The full InChI is InChI=1S/C26H27ClN4/c1-18(11-12-21-14-23-10-5-4-9-22(23)13-20(21)3)7-6-8-19(2)15-31-17-30-24-25(27)28-16-29-26(24)31/h4-5,8-11,13-14,16-17H,6-7,12,15H2,1-3H3/b18-11+,19-8+.
What are the key properties of 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine?
6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine has a molecular weight of 430.98 g/mol, XLogP of 6.86, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(2E,6E)-2,6-dimethyl-8-(3-methylnaphthalen-2-yl)octa-2,6-dienyl]purine is sourced from PubChem (CID 175947897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).