10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C40H24O — CID 166587583

IUPAC10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccccc4c4c3oc3c5ccccc5ccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C40H24O/c1-2-13-26(14-3-1)36-30-18-8-10-20-32(30)37(33-21-11-9-19-31(33)36)35-24-27-15-5-6-16-28(27)38-34-23-22-25-12-4-7-17-29(25)39(34)41-40(35)38/h1-24H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D
InChIKeyOJGDSBSMQUEOEZ-FQEVVSQJSA-N
MW533.71 g/mol
LogP11.53
Rot. Bonds2

About 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 166587583) has the molecular formula C40H24O and a molecular weight of 533.71 g/mol. Its IUPAC name is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID166587583
Molecular FormulaC40H24O
Molecular Weight533.71 g/mol
Exact Mass533.26
IUPAC Name10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccccc4c4c3oc3c5ccccc5ccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
InChIInChI=1S/C40H24O/c1-2-13-26(14-3-1)36-30-18-8-10-20-32(30)37(33-21-11-9-19-31(33)36)35-24-27-15-5-6-16-28(27)38-34-23-22-25-12-4-7-17-29(25)39(34)41-40(35)38/h1-24H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D
InChIKeyOJGDSBSMQUEOEZ-FQEVVSQJSA-N
XLogP11.53
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.71
LogP ≤ 511.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 162703183
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 177271207
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)-3-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 177072123
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473719
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473853
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473487
7-[7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]naphtho[1,2-b][1]benzofuran
CID 166501633
7-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653986
7-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)-3-phenylnaphtho[1,2-b][1]benzofuran
CID 177072178
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473731
8-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 153473930

Frequently Asked Questions

What is the IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 166587583) is 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc4ccccc4c4c3oc3c5ccccc5ccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].
What is the InChIKey of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is OJGDSBSMQUEOEZ-FQEVVSQJSA-N. The full InChI is InChI=1S/C40H24O/c1-2-13-26(14-3-1)36-30-18-8-10-20-32(30)37(33-21-11-9-19-31(33)36)35-24-27-15-5-6-16-28(27)38-34-23-22-25-12-4-7-17-29(25)39(34)41-40(35)38/h1-24H/i1D,2D,3D,8D,9D,10D,11D,13D,14D,18D,19D,20D,21D.
What are the key properties of 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 533.71 g/mol, XLogP of 11.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 166587583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).