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

C40H24O — CID 171045901

IUPAC12-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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Oc2ccc(-c4c5ccccc5cc5ccc6ccccc6c45)c4cccc-3c24)c([2H])c1[2H]
InChIInChI=1S/C40H24O/c1-2-9-25(10-3-1)27-19-20-32-33-15-8-16-34-35(21-22-36(39(33)34)41-37(32)24-27)40-31-14-7-5-12-28(31)23-29-18-17-26-11-4-6-13-30(26)38(29)40/h1-24H/i1D,2D,3D,9D,10D
InChIKeyOKJOHUBJAYCPDQ-MYWHSQMISA-N
MW525.66 g/mol
LogP11.41
Rot. Bonds2

About 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

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 (PubChem CID 171045901) has the molecular formula C40H24O and a molecular weight of 525.66 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-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
PubChem CID171045901
Molecular FormulaC40H24O
Molecular Weight525.66 g/mol
Exact Mass525.21
IUPAC Name12-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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Oc2ccc(-c4c5ccccc5cc5ccc6ccccc6c45)c4cccc-3c24)c([2H])c1[2H]
InChIInChI=1S/C40H24O/c1-2-9-25(10-3-1)27-19-20-32-33-15-8-16-34-35(21-22-36(39(33)34)41-37(32)24-27)40-31-14-7-5-12-28(31)23-29-18-17-26-11-4-6-13-30(26)38(29)40/h1-24H/i1D,2D,3D,9D,10D
InChIKeyOKJOHUBJAYCPDQ-MYWHSQMISA-N
XLogP11.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 511.41
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

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
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
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
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
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
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-(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
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
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
4-(2,3,4,5,6-pentadeuteriophenyl)-N,N-bis[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-14-oxapentacyclo[13.8.0.02,7.08,13.018,23]tricosa-1(15),2(7),3,5,8(13),9,11,16,18,20,22-undecaen-11-amine
CID 171757458
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3c(c2)Oc2ccc(-c4c5ccccc5cc5ccc6ccccc6c45)c4cccc-3c24)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is OKJOHUBJAYCPDQ-MYWHSQMISA-N. The full InChI is InChI=1S/C40H24O/c1-2-9-25(10-3-1)27-19-20-32-33-15-8-16-34-35(21-22-36(39(33)34)41-37(32)24-27)40-31-14-7-5-12-28(31)23-29-18-17-26-11-4-6-13-30(26)38(29)40/h1-24H/i1D,2D,3D,9D,10D.
What are the key properties of 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?
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 has a molecular weight of 525.66 g/mol, XLogP of 11.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171045901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).