6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran

C48H30O — CID 170658105

IUPAC6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc6oc7c(-c8ccc9c(c8)C8C=CC=CC8C=C9)cccc7c56)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-2-8-29(9-3-1)36-24-20-32-23-27-41-38(25-21-33-22-26-40(36)45(32)46(33)41)39-13-7-15-44-47(39)42-14-6-12-37(48(42)49-44)34-19-18-31-17-16-30-10-4-5-11-35(30)43(31)28-34/h1-28,30,35H/i1D,2D,3D,8D,9D
InChIKeyWZWNGJTVRJKOLF-NWCULCSXSA-N
MW627.80 g/mol
LogP13.34
Rot. Bonds3

About 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran

6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran (PubChem CID 170658105) has the molecular formula C48H30O and a molecular weight of 627.80 g/mol. Its IUPAC name is 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran.

Molecular Properties

Compound Name6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
PubChem CID170658105
Molecular FormulaC48H30O
Molecular Weight627.80 g/mol
Exact Mass627.26
IUPAC Name6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc6oc7c(-c8ccc9c(c8)C8C=CC=CC8C=C9)cccc7c56)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C48H30O/c1-2-8-29(9-3-1)36-24-20-32-23-27-41-38(25-21-33-22-26-40(36)45(32)46(33)41)39-13-7-15-44-47(39)42-14-6-12-37(48(42)49-44)34-19-18-31-17-16-30-10-4-5-11-35(30)43(31)28-34/h1-28,30,35H/i1D,2D,3D,8D,9D
InChIKeyWZWNGJTVRJKOLF-NWCULCSXSA-N
XLogP13.34
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.80
LogP ≤ 513.34
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

6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
CID 170657945
2-(4b,8a-dihydrophenanthren-3-yl)-4-(7-dibenzofuran-4-yldibenzofuran-1-yl)-6-phenyl-1,3,5-triazine
CID 170127920
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
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-pyren-1-yldibenzofuran
CID 170657960
1-(8-naphthalen-1-ylpyren-1-yl)-6-phenyldibenzofuran
CID 170658024
4-(4b,8a-dihydrophenanthren-2-yl)-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)aniline
CID 137392481
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[6-(2-phenylphenyl)pyren-1-yl]dibenzofuran
CID 170657974
1-[6-(3,5-diphenylphenyl)pyren-1-yl]-6-phenyldibenzofuran
CID 170150566
7-(2,3,4,5,6-pentadeuteriophenyl)-1-(6-phenanthren-9-ylpyren-1-yl)dibenzofuran
CID 170658179
6-dibenzofuran-3-yl-1-fluoranthen-3-yldibenzofuran
CID 129100596

Frequently Asked Questions

What is the IUPAC name of 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
The IUPAC name of 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran (CID 170658105) is 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran.
What is the SMILES notation for 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
The canonical SMILES for 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc6oc7c(-c8ccc9c(c8)C8C=CC=CC8C=C9)cccc7c56)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
The InChIKey is WZWNGJTVRJKOLF-NWCULCSXSA-N. The full InChI is InChI=1S/C48H30O/c1-2-8-29(9-3-1)36-24-20-32-23-27-41-38(25-21-33-22-26-40(36)45(32)46(33)41)39-13-7-15-44-47(39)42-14-6-12-37(48(42)49-44)34-19-18-31-17-16-30-10-4-5-11-35(30)43(31)28-34/h1-28,30,35H/i1D,2D,3D,8D,9D.
What are the key properties of 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran has a molecular weight of 627.80 g/mol, XLogP of 13.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran is sourced from PubChem (CID 170658105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).