ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane

C52H54O3 — CID 161433222

IUPACethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane
SMILESCC.CC(CC1c2cccc3cccc(c23)C1C)c1ccc(O)cc1.CCC.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H18O2.C22H22O.C3H8.C2H6/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;1-14(16-9-11-18(23)12-10-16)13-21-15(2)19-7-3-5-17-6-4-8-20(21)22(17)19;1-3-2;1-2/h1-16,26-27H;3-12,14-15,21,23H,13H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyVYHLGCOOKWEOKF-UHFFFAOYSA-N
MW727.00 g/mol
LogP13.84
Rot. Bonds5

About ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane

ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane (PubChem CID 161433222) has the molecular formula C52H54O3 and a molecular weight of 727.00 g/mol. Its IUPAC name is ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane.

Molecular Properties

Compound Nameethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane
PubChem CID161433222
Molecular FormulaC52H54O3
Molecular Weight727.00 g/mol
Exact Mass726.41
IUPAC Nameethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane
SMILESCC.CC(CC1c2cccc3cccc(c23)C1C)c1ccc(O)cc1.CCC.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C25H18O2.C22H22O.C3H8.C2H6/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;1-14(16-9-11-18(23)12-10-16)13-21-15(2)19-7-3-5-17-6-4-8-20(21)22(17)19;1-3-2;1-2/h1-16,26-27H;3-12,14-15,21,23H,13H2,1-2H3;3H2,1-2H3;1-2H3
InChIKeyVYHLGCOOKWEOKF-UHFFFAOYSA-N
XLogP13.84
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.00
LogP ≤ 513.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane?
The IUPAC name of ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane (CID 161433222) is ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane.
What is the SMILES notation for ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane?
The canonical SMILES for ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane is CC.CC(CC1c2cccc3cccc(c23)C1C)c1ccc(O)cc1.CCC.Oc1ccc(C2(c3ccc(O)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane?
The InChIKey is VYHLGCOOKWEOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O2.C22H22O.C3H8.C2H6/c26-19-13-9-17(10-14-19)25(18-11-15-20(27)16-12-18)23-7-3-1-5-21(23)22-6-2-4-8-24(22)25;1-14(16-9-11-18(23)12-10-16)13-21-15(2)19-7-3-5-17-6-4-8-20(21)22(17)19;1-3-2;1-2/h1-16,26-27H;3-12,14-15,21,23H,13H2,1-2H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane?
ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane has a molecular weight of 727.00 g/mol, XLogP of 13.84, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[9-(4-hydroxyphenyl)fluoren-9-yl]phenol;4-[1-(2-methyl-1,2-dihydroacenaphthylen-1-yl)propan-2-yl]phenol;propane is sourced from PubChem (CID 161433222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).