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

C49H32O — CID 170658075

IUPAC1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc6ccc3c4c65)c3c2oc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C49H32O/c1-49(2)42-14-8-6-12-36(42)37-23-20-32(28-43(37)49)33-21-16-30-19-25-39-35(22-17-31-18-24-38(33)45(30)46(31)39)40-27-26-34(29-10-4-3-5-11-29)48-47(40)41-13-7-9-15-44(41)50-48/h3-28H,1-2H3/i3D,4D,5D,10D,11D
InChIKeyLWPBJENILYYWTC-XUGOROQDSA-N
MW641.82 g/mol
LogP13.79
Rot. Bonds3

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

1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170658075) has the molecular formula C49H32O and a molecular weight of 641.82 g/mol. Its IUPAC name is 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

Compound Name1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
PubChem CID170658075
Molecular FormulaC49H32O
Molecular Weight641.82 g/mol
Exact Mass641.28
IUPAC Name1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc6ccc3c4c65)c3c2oc2ccccc23)c([2H])c1[2H]
InChIInChI=1S/C49H32O/c1-49(2)42-14-8-6-12-36(42)37-23-20-32(28-43(37)49)33-21-16-30-19-25-39-35(22-17-31-18-24-38(33)45(30)46(31)39)40-27-26-34(29-10-4-3-5-11-29)48-47(40)41-13-7-9-15-44(41)50-48/h3-28H,1-2H3/i3D,4D,5D,10D,11D
InChIKeyLWPBJENILYYWTC-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

6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
CID 170657945
10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
CID 169035287
4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 165169770
10-(9,9-dimethylfluoren-2-yl)-7-pyren-1-ylnaphtho[1,2-b][1]benzofuran
CID 170939858
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
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
18,18,21,21-tetramethyl-24-pyren-1-yl-9-oxaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 139476744
9,9-dimethyl-N-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran-7-yl]naphthalen-1-yl]-N-(4-phenylphenyl)fluoren-2-amine
CID 170675074
2-[4-[1-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491033
2-(7,7-dimethylfluoreno[4,3-b][1]benzofuran-5-yl)-4-(10,10-dimethyl-16-pentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14(19),15,17,20-decaenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazine
CID 176587194
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-amine
CID 176607735
11-(9,9-dimethylfluoren-2-yl)-9,15-dioxahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1,3,5,7,10,12,14(22),16,18,20,23-undecaene
CID 130213739

Frequently Asked Questions

What is the IUPAC name of 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The IUPAC name of 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170658075) is 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.
What is the SMILES notation for 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The canonical SMILES for 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc(-c3ccc4ccc5c(-c6ccc7c(c6)C(C)(C)c6ccccc6-7)ccc6ccc3c4c65)c3c2oc2ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
The InChIKey is LWPBJENILYYWTC-XUGOROQDSA-N. The full InChI is InChI=1S/C49H32O/c1-49(2)42-14-8-6-12-36(42)37-23-20-32(28-43(37)49)33-21-16-30-19-25-39-35(22-17-31-18-24-38(33)45(30)46(31)39)40-27-26-34(29-10-4-3-5-11-29)48-47(40)41-13-7-9-15-44(41)50-48/h3-28H,1-2H3/i3D,4D,5D,10D,11D.
What are the key properties of 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)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 1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170658075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).