6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran

C49H32O — CID 170657945

IUPAC6-(9,9-dimethylfluoren-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)-c8ccccc8C9(C)C)cccc7c56)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C49H32O/c1-49(2)42-16-7-6-12-36(42)41-28-32(22-27-43(41)49)34-13-8-15-40-47-37(14-9-17-44(47)50-48(34)40)35-24-19-31-20-25-38-33(29-10-4-3-5-11-29)23-18-30-21-26-39(35)46(31)45(30)38/h3-28H,1-2H3/i3D,4D,5D,10D,11D
InChIKeyJADKWLBMZRGMIX-XUGOROQDSA-N
MW641.82 g/mol
LogP13.79
Rot. Bonds3

About 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran

6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran (PubChem CID 170657945) has the molecular formula C49H32O and a molecular weight of 641.82 g/mol. Its IUPAC name is 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran.

Molecular Properties

Compound Name6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
PubChem CID170657945
Molecular FormulaC49H32O
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name6-(9,9-dimethylfluoren-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)-c8ccccc8C9(C)C)cccc7c56)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C49H32O/c1-49(2)42-16-7-6-12-36(42)41-28-32(22-27-43(41)49)34-13-8-15-40-47-37(14-9-17-44(47)50-48(34)40)35-24-19-31-20-25-38-33(29-10-4-3-5-11-29)23-18-30-21-26-39(35)46(31)45(30)38/h3-28H,1-2H3/i3D,4D,5D,10D,11D
InChIKeyJADKWLBMZRGMIX-XUGOROQDSA-N
XLogP13.79
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.82
LogP ≤ 513.79
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

1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 169035210
10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
CID 169035287
19-[5-(9,9-dimethylfluoren-2-yl)benzo[10]annulen-12-yl]-23,23-dimethyl-3-oxahexacyclo[11.11.0.02,10.04,9.016,24.017,22]tetracosa-1(13),2(10),4,6,8,11,14,16(24),17(22),18,20-undecaene
CID 163592615
10-(9,9-dimethylfluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939858
14,14-dimethyl-7-(6-phenylpyren-1-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170125911
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-amine
CID 176607735
2-(9,9-dimethylfluoren-3-yl)-4-(2,3,4,5,6-pentadeuteriophenyl)-6-(9-phenyldibenzofuran-3-yl)-1,3,5-triazine
CID 170681145
6-(4b,8a-dihydrophenanthren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
CID 170658105
1,6-bis(9,9-dimethylfluoren-3-yl)-3,8-bis[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 156675158
7,7-dimethyl-10-(8-pyren-1-ylnaphthalen-1-yl)benzo[a]phenalene
CID 171045236
3-[7-(9,9-dimethylfluoren-3-yl)-9,9-dimethylfluoren-2-yl]benzo[e]pyrene
CID 123750058

Frequently Asked Questions

What is the IUPAC name of 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
The IUPAC name of 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran (CID 170657945) is 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran.
What is the SMILES notation for 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
The canonical SMILES for 6-(9,9-dimethylfluoren-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)-c8ccccc8C9(C)C)cccc7c56)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
The InChIKey is JADKWLBMZRGMIX-XUGOROQDSA-N. The full InChI is InChI=1S/C49H32O/c1-49(2)42-16-7-6-12-36(42)41-28-32(22-27-43(41)49)34-13-8-15-40-47-37(14-9-17-44(47)50-48(34)40)35-24-19-31-20-25-38-33(29-10-4-3-5-11-29)23-18-30-21-26-39(35)46(31)45(30)38/h3-28H,1-2H3/i3D,4D,5D,10D,11D.
What are the key properties of 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran?
6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran has a molecular weight of 641.82 g/mol, XLogP of 13.79, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran is sourced from PubChem (CID 170657945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).