4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane

C43H35BO3 — CID 164724664

IUPAC4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(C2(c3ccc(-c4cccc5c4oc4c(B6OC(C)(C)C(C)(C)O6)cccc45)cc3)c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C43H35BO3/c1-41(2)42(3,4)47-44(46-41)38-23-13-20-35-34-19-12-18-31(39(34)45-40(35)38)28-24-26-30(27-25-28)43(29-14-6-5-7-15-29)36-21-10-8-16-32(36)33-17-9-11-22-37(33)43/h5-27H,1-4H3/i5D,6D,7D,8D,10D,14D,15D,16D,21D
InChIKeyPKMUALIBIPEXMW-BNNNJUMBSA-N
MW619.62 g/mol
LogP9.92
Rot. Bonds4

About 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane (PubChem CID 164724664) has the molecular formula C43H35BO3 and a molecular weight of 619.62 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane
PubChem CID164724664
Molecular FormulaC43H35BO3
Molecular Weight619.62 g/mol
Exact Mass619.32
IUPAC Name4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane
SMILES[2H]c1c([2H])c([2H])c(C2(c3ccc(-c4cccc5c4oc4c(B6OC(C)(C)C(C)(C)O6)cccc45)cc3)c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H]
InChIInChI=1S/C43H35BO3/c1-41(2)42(3,4)47-44(46-41)38-23-13-20-35-34-19-12-18-31(39(34)45-40(35)38)28-24-26-30(27-25-28)43(29-14-6-5-7-15-29)36-21-10-8-16-32(36)33-17-9-11-22-37(33)43/h5-27H,1-4H3/i5D,6D,7D,8D,10D,14D,15D,16D,21D
InChIKeyPKMUALIBIPEXMW-BNNNJUMBSA-N
XLogP9.92
TPSA31.60 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.62
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-[4-(7-chloro-1,2,3,4-tetradeuterio-9-phenylfluoren-9-yl)phenyl]dibenzofuran
CID 164769007
4-phenyl-6-[2-(9-phenylfluoren-9-yl)phenyl]dibenzofuran;4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran;4-phenyl-6-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran
CID 159547141
1,3,4,5,6,7,8-heptadeuterio-N-(3-dibenzofuran-4-ylphenyl)-N-(9,9-diphenylfluoren-2-yl)-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluoren-2-amine
CID 171451031
4-phenyl-N-[4-[6-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-4-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 164724700
4-phenyl-6-[3-(9-phenylfluoren-9-yl)phenyl]dibenzofuran
CID 66686164
2-[2-(9,9-diphenylfluoren-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 140769877
2-(4,6-diphenyldibenzofuran-1-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 156803724
1,2,3,5,6,7,8-heptadeuterio-N-(9,9-dimethylfluoren-2-yl)-N-(4-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-9,9-diphenylfluoren-4-amine
CID 177121585
4,4,5,5-tetramethyl-2-[6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-2-yl]-1,3,2-dioxaborolane
CID 169059379
N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)dibenzofuran-4-amine
CID 154697052
9,9-dimethyl-N-[4-[6-[4-(9-phenylfluoren-9-yl)phenyl]dibenzofuran-4-yl]phenyl]-N-(4-phenylphenyl)fluoren-2-amine
CID 164724626
2-(6-fluorodibenzofuran-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 170931267

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane (CID 164724664) is 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane is [2H]c1c([2H])c([2H])c(C2(c3ccc(-c4cccc5c4oc4c(B6OC(C)(C)C(C)(C)O6)cccc45)cc3)c3ccccc3-c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c1[2H].
What is the InChIKey of 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane?
The InChIKey is PKMUALIBIPEXMW-BNNNJUMBSA-N. The full InChI is InChI=1S/C43H35BO3/c1-41(2)42(3,4)47-44(46-41)38-23-13-20-35-34-19-12-18-31(39(34)45-40(35)38)28-24-26-30(27-25-28)43(29-14-6-5-7-15-29)36-21-10-8-16-32(36)33-17-9-11-22-37(33)43/h5-27H,1-4H3/i5D,6D,7D,8D,10D,14D,15D,16D,21D.
What are the key properties of 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane?
4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane has a molecular weight of 619.62 g/mol, XLogP of 9.92, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5-tetramethyl-2-[6-[4-[1,2,3,4-tetradeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]phenyl]dibenzofuran-4-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 164724664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).