3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C52H28O — CID 170940121

IUPAC3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2oc2c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3cc(-c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C52H28O/c1-2-10-39-29(5-1)15-26-44-50-45(41-23-17-35-14-12-31-7-4-9-33-19-25-43(41)49(35)47(31)33)28-37-27-36(20-22-40(37)52(50)53-51(39)44)38-21-16-34-13-11-30-6-3-8-32-18-24-42(38)48(34)46(30)32/h1-28H
InChIKeyLJWYBYWOHNVFLK-UHFFFAOYSA-N
MW668.80 g/mol
LogP15.02
Rot. Bonds2

About 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 170940121) has the molecular formula C52H28O and a molecular weight of 668.80 g/mol. Its IUPAC name is 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID170940121
Molecular FormulaC52H28O
Molecular Weight668.80 g/mol
Exact Mass668.21
IUPAC Name3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILESc1ccc2c(c1)ccc1c2oc2c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3cc(-c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C52H28O/c1-2-10-39-29(5-1)15-26-44-50-45(41-23-17-35-14-12-31-7-4-9-33-19-25-43(41)49(35)47(31)33)28-37-27-36(20-22-40(37)52(50)53-51(39)44)38-21-16-34-13-11-30-6-3-8-32-18-24-42(38)48(34)46(30)32/h1-28H
InChIKeyLJWYBYWOHNVFLK-UHFFFAOYSA-N
XLogP15.02
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.80
LogP ≤ 515.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

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CID 170940159
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CID 170940079
7-pyren-1-yl-10-pyren-2-ylnaphtho[1,2-b][1]benzofuran
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CID 170940190
7-pyren-1-yl-10-(4-pyren-1-ylnaphthalen-1-yl)naphtho[1,2-b][1]benzofuran
CID 170939904
10-naphthalen-2-yl-4-phenyl-7-(6-phenylpyren-1-yl)naphtho[1,2-b][1]benzofuran
CID 170940014
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CID 170940335
8-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 139341196
10-(11,11-dimethylbenzo[b]fluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939914
9-(4-phenanthren-9-ylnaphthalen-1-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170940344
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CID 170940142
10-(9,9-dimethylfluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
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Frequently Asked Questions

What is the IUPAC name of 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 170940121) is 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc2c(c1)ccc1c2oc2c3ccc(-c4ccc5ccc6cccc7ccc4c5c67)cc3cc(-c3ccc4ccc5cccc6ccc3c4c56)c12.
What is the InChIKey of 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is LJWYBYWOHNVFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28O/c1-2-10-39-29(5-1)15-26-44-50-45(41-23-17-35-14-12-31-7-4-9-33-19-25-43(41)49(35)47(31)33)28-37-27-36(20-22-40(37)52(50)53-51(39)44)38-21-16-34-13-11-30-6-3-8-32-18-24-42(38)48(34)46(30)32/h1-28H.
What are the key properties of 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 668.80 g/mol, XLogP of 15.02, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-di(pyren-1-yl)-12-oxapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 170940121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).