4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene

C43H26O — CID 176841123

IUPAC4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene
SMILES[2H]c1c2ccccc2c([2H])c2c1oc1c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3cccc4c3c(c12)C=CC4
InChIInChI=1S/C43H26O/c1-2-12-26(13-3-1)38-30-18-6-8-20-32(30)40(33-21-9-7-19-31(33)38)42-35-23-11-17-27-16-10-22-34(39(27)35)41-36-24-28-14-4-5-15-29(28)25-37(36)44-43(41)42/h1-15,17-25H,16H2/i24D,25D
InChIKeyXFMBOFRZFBAYIF-SHWZXSBZSA-N
MW560.69 g/mol
LogP12.10
Rot. Bonds2

About 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene

4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene (PubChem CID 176841123) has the molecular formula C43H26O and a molecular weight of 560.69 g/mol. Its IUPAC name is 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene.

Molecular Properties

Compound Name4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene
PubChem CID176841123
Molecular FormulaC43H26O
Molecular Weight560.69 g/mol
Exact Mass560.21
IUPAC Name4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene
SMILES[2H]c1c2ccccc2c([2H])c2c1oc1c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3cccc4c3c(c12)C=CC4
InChIInChI=1S/C43H26O/c1-2-12-26(13-3-1)38-30-18-6-8-20-32(30)40(33-21-9-7-19-31(33)38)42-35-23-11-17-27-16-10-22-34(39(27)35)41-36-24-28-14-4-5-15-29(28)25-37(36)44-43(41)42/h1-15,17-25H,16H2/i24D,25D
InChIKeyXFMBOFRZFBAYIF-SHWZXSBZSA-N
XLogP12.10
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 512.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene with MolForge

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Related Compounds

4,6,7,8,9,11-hexadeuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene
CID 176840870
1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653837
6-[3-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 86667299
4-[10-(10-phenylanthracen-9-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 154595944
6-(10-naphthalen-1-ylanthracen-9-yl)-7-phenyl-15-oxatetracyclo[10.2.1.05,14.08,13]pentadeca-1,3,5(14),6,8(13),9,11-heptaene
CID 177264874
4-naphthalen-1-yl-1-(10-phenylanthracen-9-yl)dibenzofuran
CID 138749852
7-phenyl-1H-benzo[a]phenalene
CID 123339863
1-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]-6-phenyldibenzofuran
CID 176751774
6-naphthalen-2-yl-1-[2,3,5,6-tetradeuterio-4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405242
6-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[1,2-b][1]benzofuran
CID 129119407
8-phenylhexacyclo[11.9.1.114,18.02,7.09,23.022,24]tetracosa-1(23),2,4,6,8,10,12,14,16,18(24),19,21-dodecaene
CID 59642385
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)-5-phenylnaphtho[1,2-b][1]benzofuran
CID 170653732

Frequently Asked Questions

What is the IUPAC name of 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene?
The IUPAC name of 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene (CID 176841123) is 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene.
What is the SMILES notation for 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene?
The canonical SMILES for 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene is [2H]c1c2ccccc2c([2H])c2c1oc1c(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c3cccc4c3c(c12)C=CC4.
What is the InChIKey of 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene?
The InChIKey is XFMBOFRZFBAYIF-SHWZXSBZSA-N. The full InChI is InChI=1S/C43H26O/c1-2-12-26(13-3-1)38-30-18-6-8-20-32(30)40(33-21-9-7-19-31(33)38)42-35-23-11-17-27-16-10-22-34(39(27)35)41-36-24-28-14-4-5-15-29(28)25-37(36)44-43(41)42/h1-15,17-25H,16H2/i24D,25D.
What are the key properties of 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene?
4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene has a molecular weight of 560.69 g/mol, XLogP of 12.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dideuterio-15-(10-phenylanthracen-9-yl)-13-oxahexacyclo[14.7.1.02,14.03,12.05,10.020,24]tetracosa-1,3,5,7,9,11,14,16,18,20(24),22-undecaene is sourced from PubChem (CID 176841123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).