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

C44H26O — CID 171045655

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)-c2cccc4cc(-c5cccc(-c6ccc7ccc8cccc9ccc6c7c89)c5)cc(c24)O3)cc1
InChIInChI=1S/C44H26O/c1-2-7-27(8-3-1)32-19-22-40-39(25-32)37-14-6-13-34-24-35(26-41(45-40)43(34)37)31-11-5-12-33(23-31)36-20-17-30-16-15-28-9-4-10-29-18-21-38(36)44(30)42(28)29/h1-26H
InChIKeyBNPDQZXVDQUBBU-UHFFFAOYSA-N
MW570.69 g/mol
LogP12.51
Rot. Bonds3

About 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

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 (PubChem CID 171045655) has the molecular formula C44H26O and a molecular weight of 570.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171045655
Molecular FormulaC44H26O
Molecular Weight570.69 g/mol
Exact Mass570.20
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)-c2cccc4cc(-c5cccc(-c6ccc7ccc8cccc9ccc6c7c89)c5)cc(c24)O3)cc1
InChIInChI=1S/C44H26O/c1-2-7-27(8-3-1)32-19-22-40-39(25-32)37-14-6-13-34-24-35(26-41(45-40)43(34)37)31-11-5-12-33(23-31)36-20-17-30-16-15-28-9-4-10-29-18-21-38(36)44(30)42(28)29/h1-26H
InChIKeyBNPDQZXVDQUBBU-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 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 with MolForge

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Related Compounds

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
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
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
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
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
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
6-(7-pyren-1-ylnaphthalen-1-yl)-2-oxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(20),3(8),4,6,9,11,13(21),14,16,18-decaene
CID 171045094
5-phenyl-12-[4-(6-phenylpyren-1-yl)naphthalen-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 171045918
12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045092
12-phenyl-4-[3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171046288
2-naphthalen-2-yl-4-(6-phenylnaphthalen-2-yl)-6-(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-4-yl)-1,3,5-triazine
CID 170183169
2-[3-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-5-phenylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 164937283

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)-c2cccc4cc(-c5cccc(-c6ccc7ccc8cccc9ccc6c7c89)c5)cc(c24)O3)cc1.
What is the InChIKey of 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?
The InChIKey is BNPDQZXVDQUBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26O/c1-2-7-27(8-3-1)32-19-22-40-39(25-32)37-14-6-13-34-24-35(26-41(45-40)43(34)37)31-11-5-12-33(23-31)36-20-17-30-16-15-28-9-4-10-29-18-21-38(36)44(30)42(28)29/h1-26H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 171045655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).