3,9-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 170940079

IUPAC3,9-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)ccc1c2oc2c3c(-c4ccc5ccc6cccc7ccc4c5c67)cccc3cc(-c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C52H28O/c1-2-12-37-29(6-1)18-27-43-50-44(39-24-20-35-17-15-31-8-4-10-33-22-26-42(39)48(35)46(31)33)28-36-11-5-13-40(49(36)52(50)53-51(37)43)38-23-19-34-16-14-30-7-3-9-32-21-25-41(38)47(34)45(30)32/h1-28H
InChIKeyNOMBVILTHAQMEK-UHFFFAOYSA-N
MW668.80 g/mol
LogP15.02
Rot. Bonds2

About 3,9-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

3,9-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 170940079) has the molecular formula C52H28O and a molecular weight of 668.80 g/mol. Its IUPAC name is 3,9-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 Name3,9-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 CID170940079
Molecular FormulaC52H28O
Molecular Weight668.80 g/mol
Exact Mass668.21
IUPAC Name3,9-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)ccc1c2oc2c3c(-c4ccc5ccc6cccc7ccc4c5c67)cccc3cc(-c3ccc4ccc5cccc6ccc3c4c56)c12
InChIInChI=1S/C52H28O/c1-2-12-37-29(6-1)18-27-43-50-44(39-24-20-35-17-15-31-8-4-10-33-22-26-42(39)48(35)46(31)33)28-36-11-5-13-40(49(36)52(50)53-51(37)43)38-23-19-34-16-14-30-7-3-9-32-21-25-41(38)47(34)45(30)32/h1-28H
InChIKeyNOMBVILTHAQMEK-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 3,9-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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Frequently Asked Questions

What is the IUPAC name of 3,9-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 3,9-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 170940079) is 3,9-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 3,9-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 3,9-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)ccc1c2oc2c3c(-c4ccc5ccc6cccc7ccc4c5c67)cccc3cc(-c3ccc4ccc5cccc6ccc3c4c56)c12.
What is the InChIKey of 3,9-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 NOMBVILTHAQMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28O/c1-2-12-37-29(6-1)18-27-43-50-44(39-24-20-35-17-15-31-8-4-10-33-22-26-42(39)48(35)46(31)33)28-36-11-5-13-40(49(36)52(50)53-51(37)43)38-23-19-34-16-14-30-7-3-9-32-21-25-41(38)47(34)45(30)32/h1-28H.
What are the key properties of 3,9-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?
3,9-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 3,9-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 170940079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).