9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]

C29H17ClS — CID 164794317

IUPAC9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
SMILESClc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc3cccc-2c13
InChIInChI=1S/C29H17ClS/c30-19-15-16-20-21-9-5-7-18-8-6-12-24(28(18)21)29(25(20)17-19)22-10-1-3-13-26(22)31-27-14-4-2-11-23(27)29/h1-17H
InChIKeyZAEAQCMNLQBMND-UHFFFAOYSA-N
MW432.98 g/mol
LogP8.32
Rot. Bonds

About 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]

9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene] (PubChem CID 164794317) has the molecular formula C29H17ClS and a molecular weight of 432.98 g/mol. Its IUPAC name is 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene].

Molecular Properties

Compound Name9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
PubChem CID164794317
Molecular FormulaC29H17ClS
Molecular Weight432.98 g/mol
Exact Mass432.07
IUPAC Name9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]
SMILESClc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc3cccc-2c13
InChIInChI=1S/C29H17ClS/c30-19-15-16-20-21-9-5-7-18-8-6-12-24(28(18)21)29(25(20)17-19)22-10-1-3-13-26(22)31-27-14-4-2-11-23(27)29/h1-17H
InChIKeyZAEAQCMNLQBMND-UHFFFAOYSA-N
XLogP8.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.98
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

16-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170016518
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
CID 164794740
(7-chlorospiro[fluorene-9,9'-thioxanthene]-4-yl)boronic acid
CID 167364646
11-spiro[benzo[a]phenalene-7,9'-fluorene]-2'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaene
CID 177127914
4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031427
5-spiro[benzo[a]phenalene-7,9'-fluorene]-3'-yl-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170015547
CID 102192841
CID 102192841
N-(9,9-dimethylfluoren-2-yl)-N-phenylspiro[benzo[a]phenalene-7,9'-thioxanthene]-2'-amine
CID 164794037
N-naphthalen-1-yl-N-(3-phenylnaphthalen-2-yl)spiro[benzo[a]phenalene-7,9'-thioxanthene]-9-amine
CID 164794895
3'-(4-chloro-2-phenylphenyl)spiro[fluorene-9,9'-thioxanthene]
CID 166844662
4-(2-spiro[benzo[b]fluorene-11,9'-fluorene]-2'-ylphenyl)-8-thiatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaene
CID 170031425
2'-chloro-5'-(3-chlorophenyl)-9,9'-spirobi[fluorene]
CID 137448777

Frequently Asked Questions

What is the IUPAC name of 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]?
The IUPAC name of 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene] (CID 164794317) is 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene].
What is the SMILES notation for 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]?
The canonical SMILES for 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene] is Clc1ccc2c(c1)C1(c3ccccc3Sc3ccccc31)c1cccc3cccc-2c13.
What is the InChIKey of 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]?
The InChIKey is ZAEAQCMNLQBMND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17ClS/c30-19-15-16-20-21-9-5-7-18-8-6-12-24(28(18)21)29(25(20)17-19)22-10-1-3-13-26(22)31-27-14-4-2-11-23(27)29/h1-17H.
What are the key properties of 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene]?
9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene] has a molecular weight of 432.98 g/mol, XLogP of 8.32, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chlorospiro[benzo[a]phenalene-7,9'-thioxanthene] is sourced from PubChem (CID 164794317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).