2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole

C52H33NO — CID 146330041

IUPAC2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
SMILESc1ccc(C2Nc3ccc4ccc5ccc(-c6cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c6)cc5c4c3O2)cc1
InChIInChI=1S/C52H33NO/c1-2-11-34(12-3-1)51-53-48-28-26-33-23-21-32-22-24-37(30-43(32)49(33)50(48)54-51)35-13-10-14-36(29-35)38-25-27-42-41-17-6-9-20-46(41)52(47(42)31-38)44-18-7-4-15-39(44)40-16-5-8-19-45(40)52/h1-31,51,53H
InChIKeyNIMAVUUMDLUJMY-UHFFFAOYSA-N
MW687.84 g/mol
LogP13.17
Rot. Bonds3

About 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole

2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole (PubChem CID 146330041) has the molecular formula C52H33NO and a molecular weight of 687.84 g/mol. Its IUPAC name is 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole.

Molecular Properties

Compound Name2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
PubChem CID146330041
Molecular FormulaC52H33NO
Molecular Weight687.84 g/mol
Exact Mass687.26
IUPAC Name2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
SMILESc1ccc(C2Nc3ccc4ccc5ccc(-c6cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c6)cc5c4c3O2)cc1
InChIInChI=1S/C52H33NO/c1-2-11-34(12-3-1)51-53-48-28-26-33-23-21-32-22-24-37(30-43(32)49(33)50(48)54-51)35-13-10-14-36(29-35)38-25-27-42-41-17-6-9-20-46(41)52(47(42)31-38)44-18-7-4-15-39(44)40-16-5-8-19-45(40)52/h1-31,51,53H
InChIKeyNIMAVUUMDLUJMY-UHFFFAOYSA-N
XLogP13.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.84
LogP ≤ 513.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

10-(4,6-diphenyl-1,3,5-triazinan-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 129095246
2-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)phenanthren-2-yl]-9,9'-spirobi[fluorene]
CID 142721747
10-[3-(11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzothiazole
CID 146330106
9,9-dimethyl-N-[4-(2-phenyl-1,2-dihydronaphtho[1,2-e][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 146330126
10-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)-2-phenyl-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole
CID 126614349
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700
2-[3-[6-(4-naphthalen-2-ylphenyl)pyren-1-yl]phenyl]-9,9'-spirobi[fluorene]
CID 170778750
2,2'-di(perylen-2-yl)-9,9'-spirobi[fluorene]
CID 91280575
2-[4-(3,5-diphenylphenyl)phenyl]-9,9'-spirobi[fluorene]
CID 140831168
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
20'-(3-triphenylen-2-ylphenyl)spiro[fluorene-9,23'-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene]
CID 159754407

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
The IUPAC name of 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole (CID 146330041) is 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole.
What is the SMILES notation for 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
The canonical SMILES for 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole is c1ccc(C2Nc3ccc4ccc5ccc(-c6cccc(-c7ccc8c(c7)C7(c9ccccc9-c9ccccc97)c7ccccc7-8)c6)cc5c4c3O2)cc1.
What is the InChIKey of 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
The InChIKey is NIMAVUUMDLUJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33NO/c1-2-11-34(12-3-1)51-53-48-28-26-33-23-21-32-22-24-37(30-43(32)49(33)50(48)54-51)35-13-10-14-36(29-35)38-25-27-42-41-17-6-9-20-46(41)52(47(42)31-38)44-18-7-4-15-39(44)40-16-5-8-19-45(40)52/h1-31,51,53H.
What are the key properties of 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole?
2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole has a molecular weight of 687.84 g/mol, XLogP of 13.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-10-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]-2,3-dihydronaphtho[2,1-g][1,3]benzoxazole is sourced from PubChem (CID 146330041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).