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

C52H32O — CID 171045104

IUPAC4-(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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4c([2H])c(-c5ccccc5)c([2H])c(-c5c6ccccc6cc6ccc7ccccc7c56)c4[2H])ccc2O3)c([2H])c1[2H]
InChIInChI=1S/C52H32O/c1-3-12-33(13-4-1)39-29-40(31-41(30-39)51-44-19-10-8-17-37(44)28-38-23-22-35-16-7-9-18-43(35)50(38)51)36-24-26-48-47(32-36)46-21-11-20-45-42(34-14-5-2-6-15-34)25-27-49(53-48)52(45)46/h1-32H/i2D,5D,6D,14D,15D,29D,30D,31D
InChIKeyYOZQHMUQKFTVRN-QNBVQMERSA-N
MW680.88 g/mol
LogP14.74
Rot. Bonds4

About 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

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 (PubChem CID 171045104) has the molecular formula C52H32O and a molecular weight of 680.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID171045104
Molecular FormulaC52H32O
Molecular Weight680.88 g/mol
Exact Mass680.30
IUPAC Name4-(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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4c([2H])c(-c5ccccc5)c([2H])c(-c5c6ccccc6cc6ccc7ccccc7c56)c4[2H])ccc2O3)c([2H])c1[2H]
InChIInChI=1S/C52H32O/c1-3-12-33(13-4-1)39-29-40(31-41(30-39)51-44-19-10-8-17-37(44)28-38-23-22-35-16-7-9-18-43(35)50(38)51)36-24-26-48-47(32-36)46-21-11-20-45-42(34-14-5-2-6-15-34)25-27-49(53-48)52(45)46/h1-32H/i2D,5D,6D,14D,15D,29D,30D,31D
InChIKeyYOZQHMUQKFTVRN-QNBVQMERSA-N
XLogP14.74
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.88
LogP ≤ 514.74
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 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 with MolForge

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Related Compounds

12-(3-benzo[a]anthracen-12-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045092
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
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
4-[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-octaen-4-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 164937044
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
4-phenyl-12-[2,4,6-trideuterio-3-phenyl-5-[3-(12-phenylbenzo[k]fluoranthen-7-yl)phenyl]phenyl]-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171044785
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
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
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
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3c4c(cccc24)-c2cc(-c4c([2H])c(-c5ccccc5)c([2H])c(-c5c6ccccc6cc6ccc7ccccc7c56)c4[2H])ccc2O3)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is YOZQHMUQKFTVRN-QNBVQMERSA-N. The full InChI is InChI=1S/C52H32O/c1-3-12-33(13-4-1)39-29-40(31-41(30-39)51-44-19-10-8-17-37(44)28-38-23-22-35-16-7-9-18-43(35)50(38)51)36-24-26-48-47(32-36)46-21-11-20-45-42(34-14-5-2-6-15-34)25-27-49(53-48)52(45)46/h1-32H/i2D,5D,6D,14D,15D,29D,30D,31D.
What are the key properties of 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?
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 has a molecular weight of 680.88 g/mol, XLogP of 14.74, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171045104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).