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

C46H26O — CID 171045094

IUPAC6-(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
SMILESc1cc(-c2ccc3c(c2)-c2cccc4c2c(cc2ccccc24)O3)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2c1
InChIInChI=1S/C46H26O/c1-2-10-34-31(6-1)26-43-46-37(34)12-5-13-38(46)41-25-33(20-23-42(41)47-43)35-11-4-7-27-14-17-32(24-40(27)35)36-21-18-30-16-15-28-8-3-9-29-19-22-39(36)45(30)44(28)29/h1-26H
InChIKeyCQZLGTKDDZGEFW-UHFFFAOYSA-N
MW594.71 g/mol
LogP13.15
Rot. Bonds2

About 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

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 (PubChem CID 171045094) has the molecular formula C46H26O and a molecular weight of 594.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID171045094
Molecular FormulaC46H26O
Molecular Weight594.71 g/mol
Exact Mass594.20
IUPAC Name6-(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
SMILESc1cc(-c2ccc3c(c2)-c2cccc4c2c(cc2ccccc24)O3)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2c1
InChIInChI=1S/C46H26O/c1-2-10-34-31(6-1)26-43-46-37(34)12-5-13-38(46)41-25-33(20-23-42(41)47-43)35-11-4-7-27-14-17-32(24-40(27)35)36-21-18-30-16-15-28-8-3-9-29-19-22-39(36)45(30)44(28)29/h1-26H
InChIKeyCQZLGTKDDZGEFW-UHFFFAOYSA-N
XLogP13.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.71
LogP ≤ 513.15
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

6-benzo[a]anthracen-11-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 171045579
12-(8-pyren-1-ylnaphthalen-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171046271
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
6-(6-phenanthren-2-ylnaphthalen-2-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 90065769
6-benzo[a]anthracen-10-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 171044766
6-(12-naphthalen-1-ylbenzo[a]anthracen-10-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 171044974
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 171045127
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
6-(12-phenylbenzo[a]anthracen-10-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 171046280
6-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-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 171044943
4-(5-benzo[a]anthracen-7-ylnaphthalen-2-yl)-12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1cc(-c2ccc3c(c2)-c2cccc4c2c(cc2ccccc24)O3)c2cc(-c3ccc4ccc5cccc6ccc3c4c56)ccc2c1.
What is the InChIKey of 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?
The InChIKey is CQZLGTKDDZGEFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26O/c1-2-10-34-31(6-1)26-43-46-37(34)12-5-13-38(46)41-25-33(20-23-42(41)47-43)35-11-4-7-27-14-17-32(24-40(27)35)36-21-18-30-16-15-28-8-3-9-29-19-22-39(36)45(30)44(28)29/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 594.71 g/mol, XLogP of 13.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171045094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).