9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene

C31H28O — CID 170050303

IUPAC9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene
SMILESC#CCOc1cc(C(C)(C)C)c2ccccc2c1C1(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H28O/c1-6-19-32-28-20-27(30(2,3)4)23-15-7-8-16-24(23)29(28)31(5)25-17-11-9-13-21(25)22-14-10-12-18-26(22)31/h1,7-18,20H,19H2,2-5H3
InChIKeySHSGVFOGFQUATC-UHFFFAOYSA-N
MW416.56 g/mol
LogP7.48
Rot. Bonds3

About 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene

9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene (PubChem CID 170050303) has the molecular formula C31H28O and a molecular weight of 416.56 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene.

Molecular Properties

Compound Name9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene
PubChem CID170050303
Molecular FormulaC31H28O
Molecular Weight416.56 g/mol
Exact Mass416.21
IUPAC Name9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene
SMILESC#CCOc1cc(C(C)(C)C)c2ccccc2c1C1(C)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H28O/c1-6-19-32-28-20-27(30(2,3)4)23-15-7-8-16-24(23)29(28)31(5)25-17-11-9-13-21(25)22-14-10-12-18-26(22)31/h1,7-18,20H,19H2,2-5H3
InChIKeySHSGVFOGFQUATC-UHFFFAOYSA-N
XLogP7.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene?
The IUPAC name of 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene (CID 170050303) is 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene.
What is the SMILES notation for 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene?
The canonical SMILES for 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene is C#CCOc1cc(C(C)(C)C)c2ccccc2c1C1(C)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene?
The InChIKey is SHSGVFOGFQUATC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O/c1-6-19-32-28-20-27(30(2,3)4)23-15-7-8-16-24(23)29(28)31(5)25-17-11-9-13-21(25)22-14-10-12-18-26(22)31/h1,7-18,20H,19H2,2-5H3.
What are the key properties of 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene?
9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene has a molecular weight of 416.56 g/mol, XLogP of 7.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-prop-2-ynoxynaphthalen-1-yl)-9-methylfluorene is sourced from PubChem (CID 170050303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).