4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran

C35H21BrO — CID 156687550

IUPAC4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5c4oc4ccccc45)c4ccccc4-c4cc(Br)ccc43)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C35H21BrO/c36-25-18-19-31-29(21-25)26-10-3-5-13-30(26)35(31,24-17-16-22-8-1-2-9-23(22)20-24)32-14-7-12-28-27-11-4-6-15-33(27)37-34(28)32/h1-21H/i1D,2D,8D,9D,16D,17D,20D
InChIKeyAKVCTSJZXQBGRK-DFEMWBAHSA-N
MW544.50 g/mol
LogP9.86
Rot. Bonds2

About 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran

4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran (PubChem CID 156687550) has the molecular formula C35H21BrO and a molecular weight of 544.50 g/mol. Its IUPAC name is 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran.

Molecular Properties

Compound Name4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran
PubChem CID156687550
Molecular FormulaC35H21BrO
Molecular Weight544.50 g/mol
Exact Mass543.12
IUPAC Name4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5c4oc4ccccc45)c4ccccc4-c4cc(Br)ccc43)c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C35H21BrO/c36-25-18-19-31-29(21-25)26-10-3-5-13-30(26)35(31,24-17-16-22-8-1-2-9-23(22)20-24)32-14-7-12-28-27-11-4-6-15-33(27)37-34(28)32/h1-21H/i1D,2D,8D,9D,16D,17D,20D
InChIKeyAKVCTSJZXQBGRK-DFEMWBAHSA-N
XLogP9.86
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.50
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-[3-bromo-9-(2,3,4,5,6-pentadeuteriophenyl)fluoren-9-yl]dibenzofuran
CID 156687579
5-(9-dibenzofuran-4-ylfluoren-9-yl)-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
CID 118004741
4-(4-bromo-9-dibenzofuran-4-ylfluoren-9-yl)dibenzofuran
CID 142453719
4-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 164737877
4-(2,3,4,5,7,8,9,10-octadeuterio-6-dibenzofuran-4-ylpyren-1-yl)dibenzofuran
CID 51348613
11-bromo-14-(2-dibenzofuran-4-ylphenyl)tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-14-ol
CID 130463559
9-dibenzofuran-1-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-2-yl-N-phenylfluoren-3-amine;9-dibenzofuran-3-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine;9-dibenzofuran-4-yl-9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-N-naphthalen-1-yl-N-phenylfluoren-3-amine
CID 158176424
3-N-dibenzofuran-4-yl-2-N'-(2,3,4,5,6-pentadeuteriophenyl)-2-N',3-N-diphenyl-9,9'-spirobi[fluorene]-2',3-diamine
CID 168791333
4-[2,3,4,5,7,8,9,10-octadeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyren-1-yl]dibenzofuran
CID 51348902
9-dibenzofuran-1-yl-3-N-naphthalen-1-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenylfluorene-3,6-diamine;9-dibenzofuran-3-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(2-phenylphenyl)fluorene-3,6-diamine;9-dibenzofuran-4-yl-9-(2,3,4,5,6-pentadeuteriophenyl)-3-N,6-N,6-N-triphenyl-3-N-(2-phenylphenyl)fluorene-3,6-diamine
CID 159248377
2-bromo-9,9-bis(2,3,4,5,6-pentadeuteriophenyl)fluorene
CID 177098978
9-dibenzofuran-4-yl-N,N-dinaphthalen-1-yl-9-phenylfluoren-2-amine;9-dibenzofuran-4-yl-N-(4-naphthalen-2-ylphenyl)-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine;9-dibenzofuran-4-yl-N-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 157057124

Frequently Asked Questions

What is the IUPAC name of 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran?
The IUPAC name of 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran (CID 156687550) is 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran.
What is the SMILES notation for 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran?
The canonical SMILES for 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c([2H])c(C3(c4cccc5c4oc4ccccc45)c4ccccc4-c4cc(Br)ccc43)c([2H])c([2H])c2c1[2H].
What is the InChIKey of 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran?
The InChIKey is AKVCTSJZXQBGRK-DFEMWBAHSA-N. The full InChI is InChI=1S/C35H21BrO/c36-25-18-19-31-29(21-25)26-10-3-5-13-30(26)35(31,24-17-16-22-8-1-2-9-23(22)20-24)32-14-7-12-28-27-11-4-6-15-33(27)37-34(28)32/h1-21H/i1D,2D,8D,9D,16D,17D,20D.
What are the key properties of 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran?
4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran has a molecular weight of 544.50 g/mol, XLogP of 9.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-bromo-9-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)fluoren-9-yl]dibenzofuran is sourced from PubChem (CID 156687550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).