4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran

C47H32O — CID 165169770

IUPAC4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C47H32O/c1-47(2)40-22-12-10-16-32(40)33-25-24-30(28-41(33)47)31-26-27-39(45-38-21-11-13-23-42(38)48-46(31)45)44-36-19-8-6-17-34(36)43(29-14-4-3-5-15-29)35-18-7-9-20-37(35)44/h3-28H,1-2H3/i6D,7D,8D,9D,17D,18D,19D,20D
InChIKeyXIIGBUMCVYXIMM-DZBVGMEWSA-N
MW620.82 g/mol
LogP13.20
Rot. Bonds3

About 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran

4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 165169770) has the molecular formula C47H32O and a molecular weight of 620.82 g/mol. Its IUPAC name is 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

Compound Name4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
PubChem CID165169770
Molecular FormulaC47H32O
Molecular Weight620.82 g/mol
Exact Mass620.30
IUPAC Name4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
InChIInChI=1S/C47H32O/c1-47(2)40-22-12-10-16-32(40)33-25-24-30(28-41(33)47)31-26-27-39(45-38-21-11-13-23-42(38)48-46(31)45)44-36-19-8-6-17-34(36)43(29-14-4-3-5-15-29)35-18-7-9-20-37(35)44/h3-28H,1-2H3/i6D,7D,8D,9D,17D,18D,19D,20D
InChIKeyXIIGBUMCVYXIMM-DZBVGMEWSA-N
XLogP13.20
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.82
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

4-dibenzofuran-2-yl-1-(10-phenylanthracen-9-yl)dibenzofuran;4-(9,9-dimethylfluoren-2-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-4-(4-phenylphenyl)dibenzofuran
CID 158249190
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
4-(9,9-dimethylfluoren-2-yl)-1-(10-phenylanthracen-9-yl)dibenzofuran;1-(10-phenylanthracen-9-yl)-4-(4-phenylphenyl)dibenzothiophene
CID 167635789
1-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-4-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 153474759
4-phenyl-1-(1,2,3,4-tetradeuterio-8,10-diphenylanthracen-9-yl)dibenzofuran
CID 165169672
1-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(4-deuteriophenyl)phenyl]anthracen-9-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 171420638
11-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1,3,5,7,10,12,14,16,18-nonaene
CID 134487897
6-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,18-dioxahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19,21,23-undecaene
CID 130213656
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
10-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(9,9-dimethylfluoren-2-yl)phenyl]anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 153473807
2-[4-[1-(9,9-dimethylfluoren-2-yl)dibenzofuran-4-yl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 142491033
9-(9,9-dimethylfluoren-2-yl)-10-naphthalen-1-ylanthracene;9-(9,9-dimethylfluoren-2-yl)-10-(3-phenylphenyl)anthracene;10-(3,10-diphenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;10-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)naphtho[2,1-b][1]benzofuran;10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
CID 163827573

Frequently Asked Questions

What is the IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The IUPAC name of 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran (CID 165169770) is 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran.
What is the SMILES notation for 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The canonical SMILES for 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].
What is the InChIKey of 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
The InChIKey is XIIGBUMCVYXIMM-DZBVGMEWSA-N. The full InChI is InChI=1S/C47H32O/c1-47(2)40-22-12-10-16-32(40)33-25-24-30(28-41(33)47)31-26-27-39(45-38-21-11-13-23-42(38)48-46(31)45)44-36-19-8-6-17-34(36)43(29-14-4-3-5-15-29)35-18-7-9-20-37(35)44/h3-28H,1-2H3/i6D,7D,8D,9D,17D,18D,19D,20D.
What are the key properties of 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran?
4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 620.82 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(9,9-dimethylfluoren-2-yl)-1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 165169770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).