4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

C58H52N2O4S2 — CID 59870174

IUPAC4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCC1=C(C=C2C(=O)C(C=C3Sc4cc5c(cc4N3C)N(C)C(=CC3=C(O)C(=CC4=C(CCC)c6ccc7ccccc7c6C4(C)C)C3=O)S5)=C2O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C58H52N2O4S2/c1-9-15-35-37-23-21-31-17-11-13-19-33(31)51(37)57(3,4)43(35)25-39-53(61)41(54(39)62)27-49-59(7)45-29-46-48(30-47(45)65-49)66-50(60(46)8)28-42-55(63)40(56(42)64)26-44-36(16-10-2)38-24-22-32-18-12-14-20-34(32)52(38)58(44,5)6/h11-14,17-30,61,63H,9-10,15-16H2,1-8H3
InChIKeyAVWDATZSSOAZLZ-UHFFFAOYSA-N
MW905.20 g/mol
LogP14.49
Rot. Bonds8

About 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one

4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 59870174) has the molecular formula C58H52N2O4S2 and a molecular weight of 905.20 g/mol. Its IUPAC name is 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID59870174
Molecular FormulaC58H52N2O4S2
Molecular Weight905.20 g/mol
Exact Mass904.34
IUPAC Name4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCCC1=C(C=C2C(=O)C(C=C3Sc4cc5c(cc4N3C)N(C)C(=CC3=C(O)C(=CC4=C(CCC)c6ccc7ccccc7c6C4(C)C)C3=O)S5)=C2O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C58H52N2O4S2/c1-9-15-35-37-23-21-31-17-11-13-19-33(31)51(37)57(3,4)43(35)25-39-53(61)41(54(39)62)27-49-59(7)45-29-46-48(30-47(45)65-49)66-50(60(46)8)28-42-55(63)40(56(42)64)26-44-36(16-10-2)38-24-22-32-18-12-14-20-34(32)52(38)58(44,5)6/h11-14,17-30,61,63H,9-10,15-16H2,1-8H3
InChIKeyAVWDATZSSOAZLZ-UHFFFAOYSA-N
XLogP14.49
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.20
LogP ≤ 514.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-[[2-[[3-[[3-butyl-6-(hydroperoxymethyl)-1,1-dimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 59870145
(4E)-3-hydroxy-4-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-2-en-1-one
CID 46835018
4-[(3-butylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(3-butylbenzo[g][1,3]benzothiazol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 134295513
4-hydroxy-5-[(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)methylidene]-3-[(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclopent-3-ene-1,2-dione
CID 54322839
4-[(3-decylbenzo[g][1,3]benzothiazol-3-ium-2-yl)methylidene]-2-[(E)-(3-decyl-1,3-thiazolidin-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 158357867
3-hydroxy-4-[(Z)-(1,1,3-trimethylbenzo[e]indol-2-ylidene)methyl]cyclobut-3-ene-1,2-dione
CID 102195209
3-[(1,1-dimethyl-3H-benzo[e]indol-2-ylidene)methyl]-5-[(1,1-dimethylbenzo[e]indol-2-yl)methylidene]-4-hydroxycyclopent-3-ene-1,2-dione
CID 70797729
4-[[6-(hydroperoxymethyl)-1,1,3-trimethylinden-2-yl]methylidene]-2-[[2-[[3-[[6-(hydroperoxymethyl)-1,1,3-trimethylinden-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-1,3,3,5,5,7-hexamethylpyrrolo[3,2-f]indol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one
CID 59870142
CID 174089087
CID 174089087
(1E,3E)-1,3-bis(1,1,3-trimethylbenzo[e]indol-2-ylidene)propan-2-one
CID 58705042
1-ethyl-1,3-dimethylbenzo[f]isoquinoline-2,4-dione
CID 135033343
(2E)-3-butyl-2-[2-[3-[(E)-2-(3-butyl-1,1-dimethylcyclopenta[a]naphthalen-2-yl)ethenyl]-2-chlorocyclohex-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole
CID 91166289

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one (CID 59870174) is 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is CCCC1=C(C=C2C(=O)C(C=C3Sc4cc5c(cc4N3C)N(C)C(=CC3=C(O)C(=CC4=C(CCC)c6ccc7ccccc7c6C4(C)C)C3=O)S5)=C2O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is AVWDATZSSOAZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H52N2O4S2/c1-9-15-35-37-23-21-31-17-11-13-19-33(31)51(37)57(3,4)43(35)25-39-53(61)41(54(39)62)27-49-59(7)45-29-46-48(30-47(45)65-49)66-50(60(46)8)28-42-55(63)40(56(42)64)26-44-36(16-10-2)38-24-22-32-18-12-14-20-34(32)52(38)58(44,5)6/h11-14,17-30,61,63H,9-10,15-16H2,1-8H3.
What are the key properties of 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one?
4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 905.20 g/mol, XLogP of 14.49, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-[[2-[[3-[(1,1-dimethyl-3-propylcyclopenta[a]naphthalen-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,5-dimethyl-[1,3]thiazolo[4,5-f][1,3]benzothiazol-6-ylidene]methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 59870174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).