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

C44H26O — CID 171044868

IUPAC16-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c3cccc(-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c3cc3ccc4ccccc4c23)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-12-29(13-3-1)41-37-19-8-16-33(39(37)26-30-21-20-27-10-4-6-14-31(27)42(30)41)34-24-25-40-43-35(34)17-9-18-36(43)38-23-22-28-11-5-7-15-32(28)44(38)45-40/h1-26H/i1D,2D,3D,12D,13D
InChIKeyBRWKQPGHRAZFRJ-AYAICNHJSA-N
MW575.72 g/mol
LogP12.56
Rot. Bonds2

About 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

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 (PubChem CID 171044868) has the molecular formula C44H26O and a molecular weight of 575.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16-[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
PubChem CID171044868
Molecular FormulaC44H26O
Molecular Weight575.72 g/mol
Exact Mass575.23
IUPAC Name16-[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
SMILES[2H]c1c([2H])c([2H])c(-c2c3cccc(-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c3cc3ccc4ccccc4c23)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-12-29(13-3-1)41-37-19-8-16-33(39(37)26-30-21-20-27-10-4-6-14-31(27)42(30)41)34-24-25-40-43-35(34)17-9-18-36(43)38-23-22-28-11-5-7-15-32(28)44(38)45-40/h1-26H/i1D,2D,3D,12D,13D
InChIKeyBRWKQPGHRAZFRJ-AYAICNHJSA-N
XLogP12.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 512.56
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'}

Analyze 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 with MolForge

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Related Compounds

12-(4-benzo[a]anthracen-12-yl-2,3,5,6-tetradeuteriophenyl)-5-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171046149
12-benzo[a]anthracen-12-yl-5-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045901
14-(12-phenylbenzo[a]anthracen-8-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaene
CID 171044632
5-(2,3,4,5,6-pentadeuteriophenyl)-12-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-[12-(2,3,4,5,6-pentadeuteriophenyl)benzo[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 171045759
4-(3-benzo[a]anthracen-12-yl-2,4,6-trideuterio-5-phenylphenyl)-12-(2,3,4,5,6-pentadeuteriophenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045104
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
12-[7-(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracen-9-yl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044893
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
12-[3-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 171044871
12-(6-naphtho[1,2-b]phenanthren-14-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 171046049
12-(2,3,4,5,6-pentadeuteriophenyl)-4-[2,3,5,6-tetradeuterio-4-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-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 171044547
N-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.016,21]tricosa-1(15),2(7),3,5,8,10,12,16,18,20,22-undecaen-5-amine
CID 171757593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2c3cccc(-c4ccc5c6c(cccc46)-c4ccc6ccccc6c4O5)c3cc3ccc4ccccc4c23)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is BRWKQPGHRAZFRJ-AYAICNHJSA-N. The full InChI is InChI=1S/C44H26O/c1-2-12-29(13-3-1)41-37-19-8-16-33(39(37)26-30-21-20-27-10-4-6-14-31(27)42(30)41)34-24-25-40-43-35(34)17-9-18-36(43)38-23-22-28-11-5-7-15-32(28)44(38)45-40/h1-26H/i1D,2D,3D,12D,13D.
What are the key properties of 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?
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 has a molecular weight of 575.72 g/mol, XLogP of 12.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171044868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).