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

C43H26O — CID 176840870

IUPAC4,6,7,8,9,11-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
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(oc4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5cccc6c5c(c43)C=CC6)c([2H])c2c1[2H]
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/i4D,5D,14D,15D,24D,25D
InChIKeyXFMBOFRZFBAYIF-BLWWSWSASA-N
MW564.72 g/mol
LogP12.10
Rot. Bonds2

About 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

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 (PubChem CID 176840870) has the molecular formula C43H26O and a molecular weight of 564.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4,6,7,8,9,11-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
PubChem CID176840870
Molecular FormulaC43H26O
Molecular Weight564.72 g/mol
Exact Mass564.24
IUPAC Name4,6,7,8,9,11-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
SMILES[2H]c1c([2H])c([2H])c2c([2H])c3c(oc4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5cccc6c5c(c43)C=CC6)c([2H])c2c1[2H]
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/i4D,5D,14D,15D,24D,25D
InChIKeyXFMBOFRZFBAYIF-BLWWSWSASA-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 ≤ 500564.72
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 4,6,7,8,9,11-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 with MolForge

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Related Compounds

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
6,7,8,9,10,11-hexadeuterio-3-[4-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]naphtho[2,3-b][1]benzofuran
CID 176840874
1,2,3,4,6-pentadeuterio-5-phenyl-7-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 170653837
1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-6-phenyldibenzofuran
CID 170662461
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[10-(1,3,5,6,7,8-hexadeuterio-4-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664201
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664306
1-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170662331
1,2,3,4-tetradeuterio-8-[4-(10-phenylanthracen-9-yl)phenyl]naphtho[2,1-b][1]benzofuran
CID 176841146
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-(2-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170664428
1,2,3,6,8,9-hexadeuterio-7-[10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]-4-phenyldibenzofuran
CID 170662514
1,3,4,6,7,8,9,10,11-nonadeuterio-2-[10-[2,3,5,6-tetradeuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
CID 170663753
4-phenyl-1-(1,2,3,4-tetradeuterio-8,10-diphenylanthracen-9-yl)dibenzofuran
CID 165169672

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c2c([2H])c3c(oc4c(-c5c6ccccc6c(-c6ccccc6)c6ccccc56)c5cccc6c5c(c43)C=CC6)c([2H])c2c1[2H].
What is the InChIKey of 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?
The InChIKey is XFMBOFRZFBAYIF-BLWWSWSASA-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/i4D,5D,14D,15D,24D,25D.
What are the key properties of 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?
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 has a molecular weight of 564.72 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 4,6,7,8,9,11-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 is sourced from PubChem (CID 176840870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).