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]

C37H21BrS — CID 130463583

IUPAC11'-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]
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc3-2)c2ccccc2-c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C37H21BrS/c38-22-17-18-27-24-10-2-1-9-23(24)25-11-3-6-14-31(25)37(33(27)19-22)32-15-7-4-12-26(32)29-21-36-30(20-34(29)37)28-13-5-8-16-35(28)39-36/h1-21H
InChIKeyVTBPYKOIWMYCPB-UHFFFAOYSA-N
MW577.55 g/mol
LogP10.83
Rot. Bonds

About 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]

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] (PubChem CID 130463583) has the molecular formula C37H21BrS and a molecular weight of 577.55 g/mol. Its IUPAC name is 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].

Molecular Properties

Compound Name11'-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]
PubChem CID130463583
Molecular FormulaC37H21BrS
Molecular Weight577.55 g/mol
Exact Mass576.05
IUPAC Name11'-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]
SMILESBrc1ccc2c(c1)C1(c3ccccc3-c3ccccc3-2)c2ccccc2-c2cc3sc4ccccc4c3cc21
InChIInChI=1S/C37H21BrS/c38-22-17-18-27-24-10-2-1-9-23(24)25-11-3-6-14-31(25)37(33(27)19-22)32-15-7-4-12-26(32)29-21-36-30(20-34(29)37)28-13-5-8-16-35(28)39-36/h1-21H
InChIKeyVTBPYKOIWMYCPB-UHFFFAOYSA-N
XLogP10.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.55
LogP ≤ 510.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 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] with MolForge

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Related Compounds

7'-bromospiro[fluoreno[3,2-b][1]benzothiole-11,5'-indeno[1,2-c]pyridine]
CID 122619013
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
10',11',17'-tribromospiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8,10,12,16,18-nonaene]
CID 130268416
N,N-bis(9,9'-spirobi[fluorene]-2-yl)dibenzothiophen-2-amine
CID 118298519
4,6-diphenyl-2-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573571
N-phenyl-N-spiro[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]-10'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130463532
11-N',11-N',17-N',17-N'-tetrakis(3,4-dimethylphenyl)spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11',17'-diamine
CID 130462753
N,14-diphenyl-N-spiro[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]-11'-yl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463457
10,10-diphenyl-21-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaen-14-one
CID 164838771
2-bromodibenzothiophene;dibenzothiophene
CID 158379286
N-(9,9-dimethylfluoren-2-yl)-N-[2-(4-phenylphenyl)phenyl]spiro[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]-11'-amine
CID 130463495
N-phenyl-N-spiro[fluoreno[2,3-b][1]benzothiole-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-14-oxatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2(7),3,5,8,10,12,15,17-nonaen-4-amine
CID 130463393

Frequently Asked Questions

What is the IUPAC name of 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]?
The IUPAC name of 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) is 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].
What is the SMILES notation for 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]?
The canonical SMILES for 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] is Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc3-2)c2ccccc2-c2cc3sc4ccccc4c3cc21.
What is the InChIKey of 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]?
The InChIKey is VTBPYKOIWMYCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H21BrS/c38-22-17-18-27-24-10-2-1-9-23(24)25-11-3-6-14-31(25)37(33(27)19-22)32-15-7-4-12-26(32)29-21-36-30(20-34(29)37)28-13-5-8-16-35(28)39-36/h1-21H.
What are the key properties of 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]?
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] has a molecular weight of 577.55 g/mol, XLogP of 10.83, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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] is sourced from PubChem (CID 130463583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).