5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one

C44H36O4 — CID 69098410

IUPAC5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one
SMILESCC(C)(C)c1cc(-c2cccc3c(=O)c4ccc(-c5ccc6oc7ccccc7c(=O)c6c5)cc4oc23)c2cc(C(C)(C)C)ccc2c1
InChIInChI=1S/C44H36O4/c1-43(2,3)28-17-14-27-20-29(44(4,5)6)24-35(34(27)23-28)30-11-9-12-33-40(45)32-18-15-26(22-39(32)48-42(30)33)25-16-19-38-36(21-25)41(46)31-10-7-8-13-37(31)47-38/h7-24H,1-6H3
InChIKeySTUBCJHCWRXWTC-UHFFFAOYSA-N
MW628.77 g/mol
LogP11.29
Rot. Bonds2

About 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one

5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one (PubChem CID 69098410) has the molecular formula C44H36O4 and a molecular weight of 628.77 g/mol. Its IUPAC name is 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one.

Molecular Properties

Compound Name5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one
PubChem CID69098410
Molecular FormulaC44H36O4
Molecular Weight628.77 g/mol
Exact Mass628.26
IUPAC Name5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one
SMILESCC(C)(C)c1cc(-c2cccc3c(=O)c4ccc(-c5ccc6oc7ccccc7c(=O)c6c5)cc4oc23)c2cc(C(C)(C)C)ccc2c1
InChIInChI=1S/C44H36O4/c1-43(2,3)28-17-14-27-20-29(44(4,5)6)24-35(34(27)23-28)30-11-9-12-33-40(45)32-18-15-26(22-39(32)48-42(30)33)25-16-19-38-36(21-25)41(46)31-10-7-8-13-37(31)47-38/h7-24H,1-6H3
InChIKeySTUBCJHCWRXWTC-UHFFFAOYSA-N
XLogP11.29
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.77
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[7-tert-butyl-3-(4-dibenzofuran-3-ylphenyl)pyren-1-yl]dibenzofuran;3-[4-(7-tert-butyl-3-dibenzofuran-4-ylpyren-1-yl)phenyl]dibenzofuran
CID 159336020
2-[6-(9-oxoxanthen-3-yl)dibenzofuran-4-yl]xanthen-9-one
CID 69098478
2-tert-butyl-5-[7-[1-[3-[3-[8-[7-(3,5-diphenylphenyl)-9-oxoxanthen-1-yl]-9-oxoxanthen-2-yl]-5-phenylphenyl]phenyl]-2-methylpropan-2-yl]-9-oxoxanthen-4-yl]xanthen-9-one
CID 123850390
2-[7-tert-butyl-3-(4-dibenzofuran-4-ylphenyl)pyren-1-yl]-6-[6-[4-(7-tert-butyl-3-dibenzofuran-3-ylpyren-1-yl)phenyl]dibenzofuran-3-yl]dibenzofuran
CID 163701429
4-(10-tert-butyl-7-dibenzofuran-4-yltriphenylen-2-yl)dibenzofuran
CID 144568505
4-(9-oxoxanthen-4-yl)xanthen-9-one
CID 58280681
2-(6-tert-butyl-11-dibenzofuran-2-yltriphenylen-2-yl)dibenzofuran
CID 144568487
2,7-ditert-butylxanthen-9-one
CID 10859809
1-tert-butyl-6-phenyldibenzofuran;1-tert-butyl-7-phenyldibenzofuran;2-tert-butyl-6-phenyldibenzofuran;2-tert-butyl-7-phenyldibenzofuran;3-tert-butyl-7-phenyldibenzofuran;6-tert-butyl-2-phenyldibenzofuran;6-tert-butyl-3-phenyldibenzofuran
CID 165019061
1-tert-butyl-2,4-diphenylbenzene;2-(3-tert-butylphenyl)dibenzofuran;2-(4-tert-butylphenyl)dibenzofuran;3-(3-tert-butylphenyl)dibenzofuran;3-(4-tert-butylphenyl)dibenzofuran;4-(4-tert-butylphenyl)dibenzofuran
CID 160962612
2-(7-tert-butylpyren-1-yl)-6-[8-(7-tert-butylpyren-1-yl)dibenzofuran-2-yl]dibenzofuran
CID 58556362
4-[7-tert-butyl-3-(4-phenylphenyl)pyren-1-yl]dibenzofuran;ethane
CID 145470011

Frequently Asked Questions

What is the IUPAC name of 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one?
The IUPAC name of 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one (CID 69098410) is 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one.
What is the SMILES notation for 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one?
The canonical SMILES for 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one is CC(C)(C)c1cc(-c2cccc3c(=O)c4ccc(-c5ccc6oc7ccccc7c(=O)c6c5)cc4oc23)c2cc(C(C)(C)C)ccc2c1.
What is the InChIKey of 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one?
The InChIKey is STUBCJHCWRXWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36O4/c1-43(2,3)28-17-14-27-20-29(44(4,5)6)24-35(34(27)23-28)30-11-9-12-33-40(45)32-18-15-26(22-39(32)48-42(30)33)25-16-19-38-36(21-25)41(46)31-10-7-8-13-37(31)47-38/h7-24H,1-6H3.
What are the key properties of 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one?
5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one has a molecular weight of 628.77 g/mol, XLogP of 11.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-ditert-butylnaphthalen-1-yl)-3-(9-oxoxanthen-2-yl)xanthen-9-one is sourced from PubChem (CID 69098410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).