2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one

C33H32OS2 — CID 102324801

IUPAC2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one
SMILESCC(C)(C)Sc1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc(SC(C)(C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C33H32OS2/c1-32(2,3)35-25-13-7-21(8-14-25)23-11-17-27-28-18-12-24(20-30(28)31(34)29(27)19-23)22-9-15-26(16-10-22)36-33(4,5)6/h7-20H,1-6H3
InChIKeyIHBKQWQUBCBEFO-UHFFFAOYSA-N
MW508.75 g/mol
LogP10.01
Rot. Bonds4

About 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one

2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one (PubChem CID 102324801) has the molecular formula C33H32OS2 and a molecular weight of 508.75 g/mol. Its IUPAC name is 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one.

Molecular Properties

Compound Name2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one
PubChem CID102324801
Molecular FormulaC33H32OS2
Molecular Weight508.75 g/mol
Exact Mass508.19
IUPAC Name2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one
SMILESCC(C)(C)Sc1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc(SC(C)(C)C)cc4)ccc2-3)cc1
InChIInChI=1S/C33H32OS2/c1-32(2,3)35-25-13-7-21(8-14-25)23-11-17-27-28-18-12-24(20-30(28)31(34)29(27)19-23)22-9-15-26(16-10-22)36-33(4,5)6/h7-20H,1-6H3
InChIKeyIHBKQWQUBCBEFO-UHFFFAOYSA-N
XLogP10.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 510.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one?
The IUPAC name of 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one (CID 102324801) is 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one.
What is the SMILES notation for 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one?
The canonical SMILES for 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one is CC(C)(C)Sc1ccc(-c2ccc3c(c2)C(=O)c2cc(-c4ccc(SC(C)(C)C)cc4)ccc2-3)cc1.
What is the InChIKey of 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one?
The InChIKey is IHBKQWQUBCBEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32OS2/c1-32(2,3)35-25-13-7-21(8-14-25)23-11-17-27-28-18-12-24(20-30(28)31(34)29(27)19-23)22-9-15-26(16-10-22)36-33(4,5)6/h7-20H,1-6H3.
What are the key properties of 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one?
2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one has a molecular weight of 508.75 g/mol, XLogP of 10.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(4-tert-butylsulfanylphenyl)fluoren-9-one is sourced from PubChem (CID 102324801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).