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

C38H22O — CID 171045749

IUPAC4-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
SMILESc1ccc(-c2ccc3c(c2)-c2cccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(c24)O3)cc1
InChIInChI=1S/C38H22O/c1-2-6-23(7-3-1)27-16-19-34-33(21-27)31-11-5-10-28-20-29(22-35(39-34)37(28)31)30-17-14-26-13-12-24-8-4-9-25-15-18-32(30)38(26)36(24)25/h1-22H
InChIKeyUGTICGOTSKOWCQ-UHFFFAOYSA-N
MW494.59 g/mol
LogP10.84
Rot. Bonds2

About 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

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 (PubChem CID 171045749) has the molecular formula C38H22O and a molecular weight of 494.59 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID171045749
Molecular FormulaC38H22O
Molecular Weight494.59 g/mol
Exact Mass494.17
IUPAC Name4-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
SMILESc1ccc(-c2ccc3c(c2)-c2cccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(c24)O3)cc1
InChIInChI=1S/C38H22O/c1-2-6-23(7-3-1)27-16-19-34-33(21-27)31-11-5-10-28-20-29(22-35(39-34)37(28)31)30-17-14-26-13-12-24-8-4-9-25-15-18-32(30)38(26)36(24)25/h1-22H
InChIKeyUGTICGOTSKOWCQ-UHFFFAOYSA-N
XLogP10.84
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 510.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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-[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
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
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
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
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
2-(4-naphthalen-2-ylphenyl)-4-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-4-yl)-6-phenyl-1,3,5-triazine
CID 164937187
1-[4-[5-(4-phenylphenyl)-3-pyren-1-ylnaphthalen-1-yl]naphthalen-2-yl]pyrene
CID 169303128
2-[4-(4-naphthalen-2-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaen-12-yl]-4,6-diphenyl-1,3,5-triazine
CID 170183075
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2ccc3c(c2)-c2cccc4cc(-c5ccc6ccc7cccc8ccc5c6c78)cc(c24)O3)cc1.
What is the InChIKey of 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?
The InChIKey is UGTICGOTSKOWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22O/c1-2-6-23(7-3-1)27-16-19-34-33(21-27)31-11-5-10-28-20-29(22-35(39-34)37(28)31)30-17-14-26-13-12-24-8-4-9-25-15-18-32(30)38(26)36(24)25/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 494.59 g/mol, XLogP of 10.84, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171045749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).