3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]

C44H29Br — CID 145144872

IUPAC3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
SMILESCC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4c5c(ccc4c3)-c3ccccc3C53c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C44H29Br/c1-43(2)40-24-27(16-20-34(40)35-22-18-29(45)25-41(35)43)26-15-19-30-28(23-26)17-21-36-33-11-5-8-14-39(33)44(42(30)36)37-12-6-3-9-31(37)32-10-4-7-13-38(32)44/h3-25H,1-2H3
InChIKeyNDPIAHMMYKHIOT-UHFFFAOYSA-N
MW637.62 g/mol
LogP11.92
Rot. Bonds1

About 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]

3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene] (PubChem CID 145144872) has the molecular formula C44H29Br and a molecular weight of 637.62 g/mol. Its IUPAC name is 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene].

Molecular Properties

Compound Name3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
PubChem CID145144872
Molecular FormulaC44H29Br
Molecular Weight637.62 g/mol
Exact Mass636.15
IUPAC Name3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
SMILESCC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4c5c(ccc4c3)-c3ccccc3C53c4ccccc4-c4ccccc43)cc21
InChIInChI=1S/C44H29Br/c1-43(2)40-24-27(16-20-34(40)35-22-18-29(45)25-41(35)43)26-15-19-30-28(23-26)17-21-36-33-11-5-8-14-39(33)44(42(30)36)37-12-6-3-9-31(37)32-10-4-7-13-38(32)44/h3-25H,1-2H3
InChIKeyNDPIAHMMYKHIOT-UHFFFAOYSA-N
XLogP11.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.62
LogP ≤ 511.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

2-bromo-7-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluorene
CID 58939597
2-(9,9-dimethylfluoren-2-yl)-4-phenyl-6-spiro[benzo[a]fluorene-11,9'-fluorene]-3-yl-1,3,5-triazine
CID 155465480
3-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034437
2'-(4-bromophenyl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 134216060
6-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[b]fluorene-11,9'-fluorene]
CID 145144830
2-bromo-9,9-dimethyl-7-(4-naphthalen-2-ylphenyl)fluorene
CID 66667960
2-(7-bromo-9,9-dimethylfluoren-2-yl)triphenylene
CID 171571856
3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
CID 159086576
2-[6-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]naphthalen-2-yl]-9,9-dimethylfluorene
CID 58351434
2-[6-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]-9,9-dimethylfluorene
CID 59133445
2'-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene];2'-[4-(3-bromophenyl)phenyl]spiro[benzo[a]fluorene-11,9'-fluorene];2'-(4-bromophenyl)spiro[benzo[a]fluorene-11,9'-fluorene];2-bromo-8-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-yldibenzothiophene;1'-chlorospiro[benzo[a]fluorene-11,9'-fluorene]
CID 160618429
2-[3-(9,9-dimethylfluoren-2-yl)phenyl]chrysene
CID 140710683

Frequently Asked Questions

What is the IUPAC name of 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
The IUPAC name of 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene] (CID 145144872) is 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene].
What is the SMILES notation for 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
The canonical SMILES for 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene] is CC1(C)c2cc(Br)ccc2-c2ccc(-c3ccc4c5c(ccc4c3)-c3ccccc3C53c4ccccc4-c4ccccc43)cc21.
What is the InChIKey of 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
The InChIKey is NDPIAHMMYKHIOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29Br/c1-43(2)40-24-27(16-20-34(40)35-22-18-29(45)25-41(35)43)26-15-19-30-28(23-26)17-21-36-33-11-5-8-14-39(33)44(42(30)36)37-12-6-3-9-31(37)32-10-4-7-13-38(32)44/h3-25H,1-2H3.
What are the key properties of 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]?
3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene] has a molecular weight of 637.62 g/mol, XLogP of 11.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene] is sourced from PubChem (CID 145144872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).