15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C46H28O — CID 176840818

IUPAC15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc13)c([2H])c1c3cc4ccccc4cc3oc21
InChIInChI=1S/C46H28O/c1-2-14-29(15-3-1)32-18-6-8-20-34(32)44-35-21-9-11-23-37(35)45(38-24-12-10-22-36(38)44)41-28-42-40-26-30-16-4-5-17-31(30)27-43(40)47-46(42)39-25-13-7-19-33(39)41/h1-28H/i7D,13D,19D,25D,28D
InChIKeyRPLOXXNCARKJMX-YIWLLUHISA-N
MW601.76 g/mol
LogP13.20
Rot. Bonds3

About 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 176840818) has the molecular formula C46H28O and a molecular weight of 601.76 g/mol. Its IUPAC name is 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

Compound Name15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
PubChem CID176840818
Molecular FormulaC46H28O
Molecular Weight601.76 g/mol
Exact Mass601.25
IUPAC Name15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc13)c([2H])c1c3cc4ccccc4cc3oc21
InChIInChI=1S/C46H28O/c1-2-14-29(15-3-1)32-18-6-8-20-34(32)44-35-21-9-11-23-37(35)45(38-24-12-10-22-36(38)44)41-28-42-40-26-30-16-4-5-17-31(30)27-43(40)47-46(42)39-25-13-7-19-33(39)41/h1-28H/i7D,13D,19D,25D,28D
InChIKeyRPLOXXNCARKJMX-YIWLLUHISA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.76
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene with MolForge

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Related Compounds

1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653667
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653732
1,2,3,4,6-pentadeuterio-8-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653818
1,2,3,4,6-pentadeuterio-8-(10-naphthalen-1-ylanthracen-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 170653389
1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653837
1,2,3,4,6-pentadeuterio-5-phenyl-8-[10-(3-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653348
4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 154595944
6-(2,3,4,5,6-pentadeuteriophenyl)-3-[10-(2-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170663493
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-1-ylanthracen-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 170653411
3-[10-[2-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663209
1,2,3,4,6-pentadeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653282
2-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-3-phenyldibenzofuran
CID 171420727

Frequently Asked Questions

What is the IUPAC name of 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The IUPAC name of 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 176840818) is 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.
What is the SMILES notation for 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The canonical SMILES for 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c(-c1c3ccccc3c(-c3ccccc3-c3ccccc3)c3ccccc13)c([2H])c1c3cc4ccccc4cc3oc21.
What is the InChIKey of 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
The InChIKey is RPLOXXNCARKJMX-YIWLLUHISA-N. The full InChI is InChI=1S/C46H28O/c1-2-14-29(15-3-1)32-18-6-8-20-34(32)44-35-21-9-11-23-37(35)45(38-24-12-10-22-36(38)44)41-28-42-40-26-30-16-4-5-17-31(30)27-43(40)47-46(42)39-25-13-7-19-33(39)41/h1-28H/i7D,13D,19D,25D,28D.
What are the key properties of 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?
15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 601.76 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,17,18,21-pentadeuterio-20-[10-(2-phenylphenyl)anthracen-9-yl]-12-oxapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 176840818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).