6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

C46H28O — CID 176590456

IUPAC6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1ccc(-c2ccc3ccccc3c2-c2c3ccccc3c(-c3cccc4c3Oc3cccc5cccc-4c35)c3ccccc23)cc1
InChIInChI=1S/C46H28O/c1-2-13-29(14-3-1)33-28-27-30-15-4-5-18-32(30)44(33)45-36-21-8-6-19-34(36)43(35-20-7-9-22-37(35)45)40-25-12-24-39-38-23-10-16-31-17-11-26-41(42(31)38)47-46(39)40/h1-28H
InChIKeyHVEUJNZPQUDERH-UHFFFAOYSA-N
MW596.73 g/mol
LogP13.07
Rot. Bonds3

About 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene

6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (PubChem CID 176590456) has the molecular formula C46H28O and a molecular weight of 596.73 g/mol. Its IUPAC name is 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.

Molecular Properties

Compound Name6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
PubChem CID176590456
Molecular FormulaC46H28O
Molecular Weight596.73 g/mol
Exact Mass596.21
IUPAC Name6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
SMILESc1ccc(-c2ccc3ccccc3c2-c2c3ccccc3c(-c3cccc4c3Oc3cccc5cccc-4c35)c3ccccc23)cc1
InChIInChI=1S/C46H28O/c1-2-13-29(14-3-1)33-28-27-30-15-4-5-18-32(30)44(33)45-36-21-8-6-19-34(36)43(35-20-7-9-22-37(35)45)40-25-12-24-39-38-23-10-16-31-17-11-26-41(42(31)38)47-46(39)40/h1-28H
InChIKeyHVEUJNZPQUDERH-UHFFFAOYSA-N
XLogP13.07
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 513.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

6-[10-(3-methylphenyl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 176590347
17-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.7.1.02,7.08,13.018,22]docosa-1(21),2,4,6,8,10,12,14(22),15,17,19-undecaene
CID 155762703
2-[1-(7-oxabicyclo[4.1.0]hepta-1,3,5-trien-2-yl)naphthalen-2-yl]-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 175690416
10-(4-benzo[a]anthracen-7-ylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 171045361
16-(7-naphthalen-1-ylbenzo[a]anthracen-12-yl)-12-oxapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaene
CID 171045137
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
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500
2-(2-naphthalen-1-ylphenyl)-1-(2-phenylnaphthalen-1-yl)chrysene
CID 166134021
4-benzo[a]anthracen-12-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 171045350
2,4-diphenyl-6-[4-(12-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-6-yl)phenyl]-1,3,5-triazine
CID 170182898
1-phenylbenzo[c]phenanthrene-5,6-dione
CID 10892989
9-[4-(8-naphthalen-1-ylnaphthalen-1-yl)naphthalen-1-yl]-10-phenylanthracene
CID 123260726

Frequently Asked Questions

What is the IUPAC name of 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The IUPAC name of 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene (CID 176590456) is 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene.
What is the SMILES notation for 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The canonical SMILES for 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is c1ccc(-c2ccc3ccccc3c2-c2c3ccccc3c(-c3cccc4c3Oc3cccc5cccc-4c35)c3ccccc23)cc1.
What is the InChIKey of 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
The InChIKey is HVEUJNZPQUDERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28O/c1-2-13-29(14-3-1)33-28-27-30-15-4-5-18-32(30)44(33)45-36-21-8-6-19-34(36)43(35-20-7-9-22-37(35)45)40-25-12-24-39-38-23-10-16-31-17-11-26-41(42(31)38)47-46(39)40/h1-28H.
What are the key properties of 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene?
6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene has a molecular weight of 596.73 g/mol, XLogP of 13.07, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[10-(2-phenylnaphthalen-1-yl)anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene is sourced from PubChem (CID 176590456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).