11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]

C35H21BrS — CID 134571729

IUPAC11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
SMILESBrc1ccc2c(c1)C1(c3ccccc3Sc3cc4ccccc4cc31)c1ccccc1-c1ccccc1-2
InChIInChI=1S/C35H21BrS/c36-24-17-18-28-26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(31(28)21-24)30-15-7-8-16-33(30)37-34-20-23-10-2-1-9-22(23)19-32(34)35/h1-21H
InChIKeyPLLCJAFILRSOPW-UHFFFAOYSA-N
MW553.52 g/mol
LogP10.10
Rot. Bonds

About 11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]

11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] (PubChem CID 134571729) has the molecular formula C35H21BrS and a molecular weight of 553.52 g/mol. Its IUPAC name is 11'-bromospiro[benzo[b]thioxanthene-12,14'-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[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
PubChem CID134571729
Molecular FormulaC35H21BrS
Molecular Weight553.52 g/mol
Exact Mass552.05
IUPAC Name11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
SMILESBrc1ccc2c(c1)C1(c3ccccc3Sc3cc4ccccc4cc31)c1ccccc1-c1ccccc1-2
InChIInChI=1S/C35H21BrS/c36-24-17-18-28-26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(31(28)21-24)30-15-7-8-16-33(30)37-34-20-23-10-2-1-9-22(23)19-32(34)35/h1-21H
InChIKeyPLLCJAFILRSOPW-UHFFFAOYSA-N
XLogP10.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.52
LogP ≤ 510.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 11'-bromospiro[benzo[b]thioxanthene-12,14'-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

11-bromo-17-methylspiro[tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene-14,9'-thioxanthene];10'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene];10'-bromospiro[benzo[c]thioxanthene-7,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]
CID 159010033
2',7'-dibromo-9,9'-spirobi[fluorene]
CID 15544767
2-bromo-7-tert-butylspiro[fluorene-9,9'-thioxanthene]
CID 170180910
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
spiro[benzo[b]fluorene-11,9'-fluorene]
CID 140775185
5,11-dibromospiro[16,23-diazapentacyclo[13.8.0.02,7.09,14.017,22]tricosa-1(23),2(7),3,5,9(14),10,12,15,17,19,21-undecaene-8,9'-fluorene]
CID 134238107
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-phenyl-6-(4-phenylphenyl)-2-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2-ylpyrimidine
CID 155054889
N-[4-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-2'-ylspiro[fluorene-9,9'-xanthene]-4-amine
CID 138477662
9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
CID 164794317
N-[2-(4-phenylphenyl)phenyl]-N-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4'-ylspiro[fluorene-9,9'-xanthene]-2-amine
CID 138476524

Frequently Asked Questions

What is the IUPAC name of 11'-bromospiro[benzo[b]thioxanthene-12,14'-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[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene] (CID 134571729) is 11'-bromospiro[benzo[b]thioxanthene-12,14'-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[benzo[b]thioxanthene-12,14'-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[benzo[b]thioxanthene-12,14'-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(c3ccccc3Sc3cc4ccccc4cc31)c1ccccc1-c1ccccc1-2.
What is the InChIKey of 11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]?
The InChIKey is PLLCJAFILRSOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21BrS/c36-24-17-18-28-26-12-4-3-11-25(26)27-13-5-6-14-29(27)35(31(28)21-24)30-15-7-8-16-33(30)37-34-20-23-10-2-1-9-22(23)19-32(34)35/h1-21H.
What are the key properties of 11'-bromospiro[benzo[b]thioxanthene-12,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]?
11'-bromospiro[benzo[b]thioxanthene-12,14'-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 553.52 g/mol, XLogP of 10.10, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11'-bromospiro[benzo[b]thioxanthene-12,14'-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 134571729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).