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

C44H26O — CID 171044871

IUPAC12-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc(-c6ccc7c8c(cccc68)-c6ccccc6O7)c5)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-8-27(9-3-1)32-20-16-28-19-23-39-33(21-17-29-18-22-38(32)42(28)43(29)39)30-10-6-11-31(26-30)34-24-25-41-44-36(34)13-7-14-37(44)35-12-4-5-15-40(35)45-41/h1-26H/i1D,2D,3D,8D,9D
InChIKeyDUCLEYIBFBWTBC-NWCULCSXSA-N
MW575.72 g/mol
LogP12.51
Rot. Bonds3

About 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

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 (PubChem CID 171044871) has the molecular formula C44H26O and a molecular weight of 575.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name12-[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
PubChem CID171044871
Molecular FormulaC44H26O
Molecular Weight575.72 g/mol
Exact Mass575.23
IUPAC Name12-[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
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc(-c6ccc7c8c(cccc68)-c6ccccc6O7)c5)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C44H26O/c1-2-8-27(9-3-1)32-20-16-28-19-23-39-33(21-17-29-18-22-38(32)42(28)43(29)39)30-10-6-11-31(26-30)34-24-25-41-44-36(34)13-7-14-37(44)35-12-4-5-15-40(35)45-41/h1-26H/i1D,2D,3D,8D,9D
InChIKeyDUCLEYIBFBWTBC-NWCULCSXSA-N
XLogP12.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.72
LogP ≤ 512.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc(-c6ccc7c8c(cccc68)-c6ccccc6O7)c5)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is DUCLEYIBFBWTBC-NWCULCSXSA-N. The full InChI is InChI=1S/C44H26O/c1-2-8-27(9-3-1)32-20-16-28-19-23-39-33(21-17-29-18-22-38(32)42(28)43(29)39)30-10-6-11-31(26-30)34-24-25-41-44-36(34)13-7-14-37(44)35-12-4-5-15-40(35)45-41/h1-26H/i1D,2D,3D,8D,9D.
What are the key properties of 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?
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 has a molecular weight of 575.72 g/mol, XLogP of 12.51, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171044871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).