3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene

C45H25BrS — CID 159086576

IUPAC3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
SMILESBrc1ccc2c(c1)sc1cc(-c3ccc4c5c(ccc4c3)-c3ccccc3C53c4ccccc4-c4ccc5ccccc5c43)ccc12
InChIInChI=1S/C45H25BrS/c46-30-17-22-36-35-19-15-28(24-41(35)47-42(36)25-30)27-14-18-32-29(23-27)16-21-38-34-10-4-6-12-40(34)45(44(32)38)39-11-5-3-9-33(39)37-20-13-26-7-1-2-8-31(26)43(37)45/h1-25H
InChIKeyKBMZJKPNSKPRID-UHFFFAOYSA-N
MW677.67 g/mol
LogP13.13
Rot. Bonds1

About 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene

3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene (PubChem CID 159086576) has the molecular formula C45H25BrS and a molecular weight of 677.67 g/mol. Its IUPAC name is 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene.

Molecular Properties

Compound Name3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
PubChem CID159086576
Molecular FormulaC45H25BrS
Molecular Weight677.67 g/mol
Exact Mass676.09
IUPAC Name3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene
SMILESBrc1ccc2c(c1)sc1cc(-c3ccc4c5c(ccc4c3)-c3ccccc3C53c4ccccc4-c4ccc5ccccc5c43)ccc12
InChIInChI=1S/C45H25BrS/c46-30-17-22-36-35-19-15-28(24-41(35)47-42(36)25-30)27-14-18-32-29(23-27)16-21-38-34-10-4-6-12-40(34)45(44(32)38)39-11-5-3-9-33(39)37-20-13-26-7-1-2-8-31(26)43(37)45/h1-25H
InChIKeyKBMZJKPNSKPRID-UHFFFAOYSA-N
XLogP13.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.67
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2'-(4-bromophenyl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 134216060
3-(7-bromo-9,9-dimethylfluoren-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 145144872
3-(6-naphthalen-2-ylnaphthalen-2-yl)spiro[benzo[a]fluorene-11,9'-fluorene]
CID 166034437
3-bromo-7-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 130250823
7'-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14,16,18,20-decaene]
CID 140962324
3-phenanthren-9-yl-11,11-diphenylbenzo[a]fluorene
CID 166034552
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
8-(6-spiro[benzo[a]fluorene-11,9'-fluorene]-3-ylnaphthalen-2-yl)naphtho[1,2-b][1]benzofuran
CID 166034203
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'-bromo-7'-naphthalen-1-yl-9,9'-spirobi[fluorene]
CID 130452820
2-[6-(11,11-dimethylbenzo[a]fluoren-3-yl)naphthalen-2-yl]dibenzothiophene
CID 166034445
N-(4-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-9,9'-spirobi[fluorene]-2-amine
CID 137392661

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene?
The IUPAC name of 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene (CID 159086576) is 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene.
What is the SMILES notation for 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene?
The canonical SMILES for 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene is Brc1ccc2c(c1)sc1cc(-c3ccc4c5c(ccc4c3)-c3ccccc3C53c4ccccc4-c4ccc5ccccc5c43)ccc12.
What is the InChIKey of 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene?
The InChIKey is KBMZJKPNSKPRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H25BrS/c46-30-17-22-36-35-19-15-28(24-41(35)47-42(36)25-30)27-14-18-32-29(23-27)16-21-38-34-10-4-6-12-40(34)45(44(32)38)39-11-5-3-9-33(39)37-20-13-26-7-1-2-8-31(26)43(37)45/h1-25H.
What are the key properties of 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene?
3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene has a molecular weight of 677.67 g/mol, XLogP of 13.13, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7-(11,11'-spirobi[benzo[a]fluorene]-3'-yl)dibenzothiophene is sourced from PubChem (CID 159086576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).