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

C48H28O — CID 171045137

IUPAC16-(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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c4c3ccc3ccccc34)cccc2c1
InChIInChI=1S/C48H28O/c1-4-15-32-29(11-1)14-9-20-35(32)44-36-18-7-8-19-38(36)47(46-33-16-5-2-12-30(33)24-26-42(44)46)40-27-28-43-45-37(40)21-10-22-39(45)41-25-23-31-13-3-6-17-34(31)48(41)49-43/h1-28H
InChIKeyTWEIDBUZXQIMDO-UHFFFAOYSA-N
MW620.75 g/mol
LogP13.71
Rot. Bonds2

About 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

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 (PubChem CID 171045137) has the molecular formula C48H28O and a molecular weight of 620.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-(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
PubChem CID171045137
Molecular FormulaC48H28O
Molecular Weight620.75 g/mol
Exact Mass620.21
IUPAC Name16-(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
SMILESc1ccc2c(-c3c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c4c3ccc3ccccc34)cccc2c1
InChIInChI=1S/C48H28O/c1-4-15-32-29(11-1)14-9-20-35(32)44-36-18-7-8-19-38(36)47(46-33-16-5-2-12-30(33)24-26-42(44)46)40-27-28-43-45-37(40)21-10-22-39(45)41-25-23-31-13-3-6-17-34(31)48(41)49-43/h1-28H
InChIKeyTWEIDBUZXQIMDO-UHFFFAOYSA-N
XLogP13.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

16-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-8-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 171044868
7-naphthalen-1-yl-12-(4-phenylnaphthalen-1-yl)benzo[a]anthracene
CID 154011898
16-[2-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-1-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 171045980
9-naphthalen-1-yl-10-(4-phenanthren-4-ylnaphthalen-1-yl)anthracene
CID 58194513
14-(10-naphthalen-1-ylanthracen-9-yl)-5-[4-[10-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-12-yl)anthracen-9-yl]naphthalen-1-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 166710546
1,9,10-trinaphthalen-1-ylanthracene
CID 58322859
1-(1,5-dinaphthalen-1-yl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 143933798
13-pyren-1-ylpentacyclo[10.7.1.02,7.08,20.014,19]icosa-1(20),2,4,6,8,10,12,14,16,18-decaene
CID 145350843
14-benzo[a]anthracen-12-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 171045518
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
5-phenyl-12-[3-(12-phenylbenzo[a]anthracen-7-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 171044698
12-(10-naphthalen-2-ylanthracen-9-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 165153847

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2c(-c3c4ccccc4c(-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c4c3ccc3ccccc34)cccc2c1.
What is the InChIKey of 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?
The InChIKey is TWEIDBUZXQIMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28O/c1-4-15-32-29(11-1)14-9-20-35(32)44-36-18-7-8-19-38(36)47(46-33-16-5-2-12-30(33)24-26-42(44)46)40-27-28-43-45-37(40)21-10-22-39(45)41-25-23-31-13-3-6-17-34(31)48(41)49-43/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 620.75 g/mol, XLogP of 13.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171045137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).