1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran

C44H26O — CID 170658135

IUPAC1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4ccc5c(-c6cccc7oc8cc(-c9ccccc9)ccc8c67)ccc6ccc3c4c65)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C44H26O/c1-2-7-27(8-3-1)32-19-24-39-41(26-32)45-40-12-6-11-36(44(39)40)35-21-16-30-17-22-37-34(20-15-29-18-23-38(35)43(30)42(29)37)33-14-13-28-9-4-5-10-31(28)25-33/h1-26H/i4D,5D,9D,10D,13D,14D,25D
InChIKeyVXSKDXFNHQETPQ-YKUOSIDASA-N
MW577.73 g/mol
LogP12.64
Rot. Bonds3

About 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran

1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran (PubChem CID 170658135) has the molecular formula C44H26O and a molecular weight of 577.73 g/mol. Its IUPAC name is 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran.

Molecular Properties

Compound Name1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
PubChem CID170658135
Molecular FormulaC44H26O
Molecular Weight577.73 g/mol
Exact Mass577.24
IUPAC Name1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4ccc5c(-c6cccc7oc8cc(-c9ccccc9)ccc8c67)ccc6ccc3c4c65)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C44H26O/c1-2-7-27(8-3-1)32-19-24-39-41(26-32)45-40-12-6-11-36(44(39)40)35-21-16-30-17-22-37-34(20-15-29-18-23-38(35)43(30)42(29)37)33-14-13-28-9-4-5-10-31(28)25-33/h1-26H/i4D,5D,9D,10D,13D,14D,25D
InChIKeyVXSKDXFNHQETPQ-YKUOSIDASA-N
XLogP12.64
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 512.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
7-(2,3,4,5,6-pentadeuteriophenyl)-1-pyren-1-yldibenzofuran
CID 170657960
1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
CID 170657979
1-(6-naphthalen-1-ylpyren-1-yl)-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170657951
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-3-(3-phenylphenyl)dibenzofuran
CID 170658079
2-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-4-(1,3,4,5,7,8-hexadeuterio-6-dibenzofuran-1-ylnaphthalen-2-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 170941903
1-[3,4,5,7,8-pentadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-7-phenyldibenzofuran
CID 167405241
2-dibenzofuran-1-yl-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)-6-[3-(4-naphthalen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 169053903
10-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyl-[1]benzofuro[2,3-b]carbazole
CID 171575652
7-phenyl-1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662721
7-phenyl-1-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167405511

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran?
The IUPAC name of 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran (CID 170658135) is 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran.
What is the SMILES notation for 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran?
The canonical SMILES for 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(-c3ccc4ccc5c(-c6cccc7oc8cc(-c9ccccc9)ccc8c67)ccc6ccc3c4c65)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran?
The InChIKey is VXSKDXFNHQETPQ-YKUOSIDASA-N. The full InChI is InChI=1S/C44H26O/c1-2-7-27(8-3-1)32-19-24-39-41(26-32)45-40-12-6-11-36(44(39)40)35-21-16-30-17-22-37-34(20-15-29-18-23-38(35)43(30)42(29)37)33-14-13-28-9-4-5-10-31(28)25-33/h1-26H/i4D,5D,9D,10D,13D,14D,25D.
What are the key properties of 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran?
1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran has a molecular weight of 577.73 g/mol, XLogP of 12.64, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)pyren-1-yl]-7-phenyldibenzofuran is sourced from PubChem (CID 170658135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).