15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

C44H26O — CID 171045935

IUPAC15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESc1ccc(-c2cc(-c3cc4c5c(cccc5c3)Oc3ccccc3-4)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1
InChIInChI=1S/C44H26O/c1-2-8-27(9-3-1)32-23-33(34-22-31-12-7-15-41-43(31)39(26-34)37-13-4-5-14-40(37)45-41)25-35(24-32)36-20-18-30-17-16-28-10-6-11-29-19-21-38(36)44(30)42(28)29/h1-26H
InChIKeyBXCYVMPZLLTYCJ-UHFFFAOYSA-N
MW570.69 g/mol
LogP12.51
Rot. Bonds3

About 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene

15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (PubChem CID 171045935) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.

Molecular Properties

Compound Name15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
PubChem CID171045935
Molecular FormulaC44H26O
Molecular Weight570.69 g/mol
Exact Mass570.20
IUPAC Name15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
SMILESc1ccc(-c2cc(-c3cc4c5c(cccc5c3)Oc3ccccc3-4)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1
InChIInChI=1S/C44H26O/c1-2-8-27(9-3-1)32-23-33(34-22-31-12-7-15-41-43(31)39(26-34)37-13-4-5-14-40(37)45-41)25-35(24-32)36-20-18-30-17-16-28-10-6-11-29-19-21-38(36)44(30)42(28)29/h1-26H
InChIKeyBXCYVMPZLLTYCJ-UHFFFAOYSA-N
XLogP12.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene with MolForge

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Related Compounds

4-[3-phenyl-5-(6-phenylpyren-2-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045502
4-phenyl-11-(3-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045655
4-phenyl-11-pyren-1-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045749
5-phenyl-12-[3-phenyl-5-(6-phenylpyren-1-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044835
15-[4-(6-phenyldibenzofuran-4-yl)phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177299157
1,6-bis(3,5-diphenylphenyl)pyrene
CID 59133444
15-(4-dibenzothiophen-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 177297900
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
N-(4-naphthalen-2-ylphenyl)-3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)-N-phenylaniline
CID 174304052
4-(2,3,4,5,6-pentadeuteriophenyl)-15-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171045170
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
12-(7-pyren-1-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044941

Frequently Asked Questions

What is the IUPAC name of 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The IUPAC name of 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene (CID 171045935) is 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene.
What is the SMILES notation for 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The canonical SMILES for 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is c1ccc(-c2cc(-c3cc4c5c(cccc5c3)Oc3ccccc3-4)cc(-c3ccc4ccc5cccc6ccc3c4c56)c2)cc1.
What is the InChIKey of 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
The InChIKey is BXCYVMPZLLTYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-8-27(9-3-1)32-23-33(34-22-31-12-7-15-41-43(31)39(26-34)37-13-4-5-14-40(37)45-41)25-35(24-32)36-20-18-30-17-16-28-10-6-11-29-19-21-38(36)44(30)42(28)29/h1-26H.
What are the key properties of 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene?
15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene has a molecular weight of 570.69 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15-(3-phenyl-5-pyren-1-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene is sourced from PubChem (CID 171045935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).