bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one

C50H36O2 — CID 174856609

IUPACbis(9H-fluoren-9-yl)methanone;perylene;propan-2-one
SMILESCC(C)=O.O=C(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C27H18O.C20H12.C3H6O/c28-27(25-21-13-5-1-9-17(21)18-10-2-6-14-22(18)25)26-23-15-7-3-11-19(23)20-12-4-8-16-24(20)26;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3(2)4/h1-16,25-26H;1-12H;1-2H3
InChIKeyKYOVKXBDZPQYRS-UHFFFAOYSA-N
MW668.84 g/mol
LogP12.51
Rot. Bonds2

About bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one

bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one (PubChem CID 174856609) has the molecular formula C50H36O2 and a molecular weight of 668.84 g/mol. Its IUPAC name is bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one.

Molecular Properties

Compound Namebis(9H-fluoren-9-yl)methanone;perylene;propan-2-one
PubChem CID174856609
Molecular FormulaC50H36O2
Molecular Weight668.84 g/mol
Exact Mass668.27
IUPAC Namebis(9H-fluoren-9-yl)methanone;perylene;propan-2-one
SMILESCC(C)=O.O=C(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54
InChIInChI=1S/C27H18O.C20H12.C3H6O/c28-27(25-21-13-5-1-9-17(21)18-10-2-6-14-22(18)25)26-23-15-7-3-11-19(23)20-12-4-8-16-24(20)26;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3(2)4/h1-16,25-26H;1-12H;1-2H3
InChIKeyKYOVKXBDZPQYRS-UHFFFAOYSA-N
XLogP12.51
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.84
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

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1-(9H-fluoren-9-yl)butan-1-one
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biphenylene;propan-2-one
CID 174440223
N,N-bis(9H-fluorene-9-carbonyl)-9H-fluorene-9-carboxamide
CID 70378665
9-but-2-en-2-yl-9H-fluorene
CID 58635963
7H-benzo[b]phenalen-7-yl 2,2-dimethylpropanoate
CID 130411245
methane;naphthalene;propan-2-one
CID 159038766
heptadecacyclo[28.20.2.22,5.26,9.231,34.110,14.135,39.03,26.04,23.07,22.08,19.027,51.032,47.033,44.048,52.018,56.043,53]hexaconta-1(51),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29,31(55),32(47),33(44),34(54),35,37,39(53),40,42,45,48(52),49,57,59-triacontaene
CID 86057292
perylene;phenol
CID 88796717

Frequently Asked Questions

What is the IUPAC name of bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one?
The IUPAC name of bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one (CID 174856609) is bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one.
What is the SMILES notation for bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one?
The canonical SMILES for bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one is CC(C)=O.O=C(C1c2ccccc2-c2ccccc21)C1c2ccccc2-c2ccccc21.c1cc2cccc3c4cccc5cccc(c(c1)c23)c54.
What is the InChIKey of bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one?
The InChIKey is KYOVKXBDZPQYRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18O.C20H12.C3H6O/c28-27(25-21-13-5-1-9-17(21)18-10-2-6-14-22(18)25)26-23-15-7-3-11-19(23)20-12-4-8-16-24(20)26;1-5-13-6-2-11-17-18-12-4-8-14-7-3-10-16(20(14)18)15(9-1)19(13)17;1-3(2)4/h1-16,25-26H;1-12H;1-2H3.
What are the key properties of bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one?
bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one has a molecular weight of 668.84 g/mol, XLogP of 12.51, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9H-fluoren-9-yl)methanone;perylene;propan-2-one is sourced from PubChem (CID 174856609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).