2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene

C41H23BrS — CID 145144838

IUPAC2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene
SMILESBrc1ccc2sc3ccc(-c4cccc5c6c(ccc45)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3c2c1
InChIInChI=1S/C41H23BrS/c42-25-17-21-39-33(23-25)32-22-24(16-20-38(32)43-39)26-11-7-12-30-27(26)18-19-37-40(30)31-10-3-6-15-36(31)41(37)34-13-4-1-8-28(34)29-9-2-5-14-35(29)41/h1-23H
InChIKeyCOUYEEKWMILPKG-UHFFFAOYSA-N
MW627.61 g/mol
LogP11.98
Rot. Bonds1

About 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene

2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene (PubChem CID 145144838) has the molecular formula C41H23BrS and a molecular weight of 627.61 g/mol. Its IUPAC name is 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene.

Molecular Properties

Compound Name2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene
PubChem CID145144838
Molecular FormulaC41H23BrS
Molecular Weight627.61 g/mol
Exact Mass626.07
IUPAC Name2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene
SMILESBrc1ccc2sc3ccc(-c4cccc5c6c(ccc45)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3c2c1
InChIInChI=1S/C41H23BrS/c42-25-17-21-39-33(23-25)32-22-24(16-20-38(32)43-39)26-11-7-12-30-27(26)18-19-37-40(30)31-10-3-6-15-36(31)41(37)34-13-4-1-8-28(34)29-9-2-5-14-35(29)41/h1-23H
InChIKeyCOUYEEKWMILPKG-UHFFFAOYSA-N
XLogP11.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 511.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 137492764
2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-2-yldibenzothiophene
CID 126712871
2-spiro[fluorene-9,9'-hexacyclo[10.10.1.02,10.03,8.013,18.019,23]tricosa-1(23),2(10),3,5,7,11,13,15,17,19,21-undecaene]-1-yldibenzothiophene
CID 134528286
2-(10-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14(19),15,17,20-decaene]-17'-ylanthracen-9-yl)naphtho[2,3-b][1]benzothiole
CID 137493557
2-(10-spiro[fluorene-9,25'-hexacyclo[12.11.0.02,7.08,13.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene]-22'-ylanthracen-9-yl)dibenzothiophene
CID 137493007
N-(2-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)-9,9'-spirobi[fluorene]-4-amine
CID 167177911
2'-bromo-7'-naphthalen-1-yl-9,9'-spirobi[fluorene]
CID 130452820
11'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 130463583
4'-[3-(4-bromophenyl)phenyl]-9,9'-spirobi[fluorene]
CID 165158281
8-bromo-1-dibenzothiophen-3-yldibenzothiophene
CID 170180168
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547
5-(10-spiro[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-14,9'-fluorene]-5-ylanthracen-9-yl)-9-oxa-14-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 153314405

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene?
The IUPAC name of 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene (CID 145144838) is 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene.
What is the SMILES notation for 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene?
The canonical SMILES for 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene is Brc1ccc2sc3ccc(-c4cccc5c6c(ccc45)C4(c5ccccc5-c5ccccc54)c4ccccc4-6)cc3c2c1.
What is the InChIKey of 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene?
The InChIKey is COUYEEKWMILPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23BrS/c42-25-17-21-39-33(23-25)32-22-24(16-20-38(32)43-39)26-11-7-12-30-27(26)18-19-37-40(30)31-10-3-6-15-36(31)41(37)34-13-4-1-8-28(34)29-9-2-5-14-35(29)41/h1-23H.
What are the key properties of 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene?
2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene has a molecular weight of 627.61 g/mol, XLogP of 11.98, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-8-spiro[benzo[c]fluorene-7,9'-fluorene]-4-yldibenzothiophene is sourced from PubChem (CID 145144838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).