4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline

C51H47NS — CID 170045932

IUPAC4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline
SMILESCCC1CC2CC(C)C3(c4ccc(-c5ccc6c(c5)S(C)(C)c5c-6ccc6ccccc56)cc4-c4ccc(-c5ccnc6ccccc56)cc43)C(C1)C2
InChIInChI=1S/C51H47NS/c1-5-32-25-33-24-31(2)51(38(26-32)27-33)46-21-17-35(28-45(46)41-18-16-37(29-47(41)51)39-22-23-52-48-13-9-8-12-42(39)48)36-15-19-43-44-20-14-34-10-6-7-11-40(34)50(44)53(3,4)49(43)30-36/h6-23,28-33,38H,5,24-27H2,1-4H3
InChIKeyGIGLUHVQEVSEFM-UHFFFAOYSA-N
MW706.01 g/mol
LogP13.93
Rot. Bonds3

About 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline

4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline (PubChem CID 170045932) has the molecular formula C51H47NS and a molecular weight of 706.01 g/mol. Its IUPAC name is 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline.

Molecular Properties

Compound Name4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline
PubChem CID170045932
Molecular FormulaC51H47NS
Molecular Weight706.01 g/mol
Exact Mass705.34
IUPAC Name4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline
SMILESCCC1CC2CC(C)C3(c4ccc(-c5ccc6c(c5)S(C)(C)c5c-6ccc6ccccc56)cc4-c4ccc(-c5ccnc6ccccc56)cc43)C(C1)C2
InChIInChI=1S/C51H47NS/c1-5-32-25-33-24-31(2)51(38(26-32)27-33)46-21-17-35(28-45(46)41-18-16-37(29-47(41)51)39-22-23-52-48-13-9-8-12-42(39)48)36-15-19-43-44-20-14-34-10-6-7-11-40(34)50(44)53(3,4)49(43)30-36/h6-23,28-33,38H,5,24-27H2,1-4H3
InChIKeyGIGLUHVQEVSEFM-UHFFFAOYSA-N
XLogP13.93
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.01
LogP ≤ 513.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline with MolForge

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Related Compounds

6'-chloro-2'-(9,9-dimethylfluoren-3-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 170046374
2-(6'-dibenzofuran-1-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 170047048
5-[4-(6'-dibenzothiophen-1-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
CID 168803941
4-[3-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)-5-(6'-pyrimidin-4-ylspiro[adamantane-2,9'-fluorene]-2'-yl)phenyl]quinoline
CID 164811705
2-(9,9-dimethylfluoren-3-yl)-4-[2-(7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,8'-indeno[1,2-a]oxanthrene]-3'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 170005209
N-[4-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)phenyl]-N-(4-phenylphenyl)phenanthren-2-amine
CID 166984173
3'-(7-chloro-9,9-dimethylfluoren-2-yl)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]
CID 156573187
2-[3-[4-(3',7'-dimethylspiro[benzo[c]fluorene-7,2'-bicyclo[3.3.1]nonane]-10-yl)phenyl]phenyl]-3-phenylbenzo[f]quinoxaline
CID 167353960
2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 167162779
4-naphthalen-2-ylquinoline
CID 14173372
N-[4-[(1R,2R,3S,7R)-3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]phenyl]-N-(4-phenylphenyl)-2-spiro[cyclopentane-1,9'-fluorene]-3'-ylaniline
CID 168723031
3-(4'-dibenzothiophen-2-yl-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)dibenzofuran
CID 170044959

Frequently Asked Questions

What is the IUPAC name of 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline?
The IUPAC name of 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline (CID 170045932) is 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline.
What is the SMILES notation for 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline?
The canonical SMILES for 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline is CCC1CC2CC(C)C3(c4ccc(-c5ccc6c(c5)S(C)(C)c5c-6ccc6ccccc56)cc4-c4ccc(-c5ccnc6ccccc56)cc43)C(C1)C2.
What is the InChIKey of 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline?
The InChIKey is GIGLUHVQEVSEFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H47NS/c1-5-32-25-33-24-31(2)51(38(26-32)27-33)46-21-17-35(28-45(46)41-18-16-37(29-47(41)51)39-22-23-52-48-13-9-8-12-42(39)48)36-15-19-43-44-20-14-34-10-6-7-11-40(34)50(44)53(3,4)49(43)30-36/h6-23,28-33,38H,5,24-27H2,1-4H3.
What are the key properties of 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline?
4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline has a molecular weight of 706.01 g/mol, XLogP of 13.93, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6'-(11,11-dimethylnaphtho[1,2-b][1]benzothiol-9-yl)-7-ethyl-3-methylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-2'-yl]quinoline is sourced from PubChem (CID 170045932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).