[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone

C42H36O2 — CID 59978036

IUPAC[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc3c4cccc5c(C(=O)c6ccc(C(C)(C)C)cc6)ccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C42H36O2/c1-41(2,3)27-17-13-25(14-18-27)39(43)35-23-21-33-30-10-8-12-32-36(40(44)26-15-19-28(20-16-26)42(4,5)6)24-22-34(38(30)32)29-9-7-11-31(35)37(29)33/h7-24H,1-6H3
InChIKeyMYRLBAUVVXLOQZ-UHFFFAOYSA-N
MW572.75 g/mol
LogP10.79
Rot. Bonds4

About [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone

[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone (PubChem CID 59978036) has the molecular formula C42H36O2 and a molecular weight of 572.75 g/mol. Its IUPAC name is [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone.

Molecular Properties

Compound Name[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone
PubChem CID59978036
Molecular FormulaC42H36O2
Molecular Weight572.75 g/mol
Exact Mass572.27
IUPAC Name[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone
SMILESCC(C)(C)c1ccc(C(=O)c2ccc3c4cccc5c(C(=O)c6ccc(C(C)(C)C)cc6)ccc(c6cccc2c63)c54)cc1
InChIInChI=1S/C42H36O2/c1-41(2,3)27-17-13-25(14-18-27)39(43)35-23-21-33-30-10-8-12-32-36(40(44)26-15-19-28(20-16-26)42(4,5)6)24-22-34(38(30)32)29-9-7-11-31(35)37(29)33/h7-24H,1-6H3
InChIKeyMYRLBAUVVXLOQZ-UHFFFAOYSA-N
XLogP10.79
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.75
LogP ≤ 510.79
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

(4-tert-butylphenyl)-(1,2-dihydroacenaphthylen-5-yl)methanone
CID 91678703
(4-tert-butylphenyl)-(2,4-dimethylphenyl)methanone
CID 43337773
3-(4-tert-butylbenzoyl)chromen-4-one
CID 775972
(4-methoxyphenyl)-pyren-1-ylmethanone
CID 23069494
(4-tert-butylphenyl)-[6,16,18-tris(4-tert-butylbenzoyl)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-4-yl]methanone
CID 10534179
[4-(4-tert-butylbenzoyl)phenyl]-(4-methylphenyl)methanone
CID 145339056
(4-tert-butylphenyl)-(1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 43339406
(4-tert-butylphenyl)-quinolin-8-ylmethanone
CID 102581511
[2-(4-tert-butylbenzoyl)phenyl] acetate
CID 24722885
4-tert-butyl-2-(4-carboxybenzoyl)benzoic acid
CID 919103
[1-(4-tert-butylbenzoyl)-9,9'-spirobi[fluorene]-2-yl]-(4-tert-butylphenyl)methanone
CID 90948278
(4-bromo-2-chlorophenyl)-(4-tert-butylphenyl)methanone
CID 43805057

Frequently Asked Questions

What is the IUPAC name of [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone?
The IUPAC name of [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone (CID 59978036) is [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone.
What is the SMILES notation for [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone?
The canonical SMILES for [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone is CC(C)(C)c1ccc(C(=O)c2ccc3c4cccc5c(C(=O)c6ccc(C(C)(C)C)cc6)ccc(c6cccc2c63)c54)cc1.
What is the InChIKey of [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone?
The InChIKey is MYRLBAUVVXLOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H36O2/c1-41(2,3)27-17-13-25(14-18-27)39(43)35-23-21-33-30-10-8-12-32-36(40(44)26-15-19-28(20-16-26)42(4,5)6)24-22-34(38(30)32)29-9-7-11-31(35)37(29)33/h7-24H,1-6H3.
What are the key properties of [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone?
[9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone has a molecular weight of 572.75 g/mol, XLogP of 10.79, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(4-tert-butylbenzoyl)perylen-3-yl]-(4-tert-butylphenyl)methanone is sourced from PubChem (CID 59978036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).