6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C68H77N3O6+2 — CID 177391374

IUPAC6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc4c(c3)c3cc(C5=C(O)/C(=C\C6=[N+](CCCCCC)c7ccccc7C6(C)C)C5=O)ccc3n4CCCCCCOC(=O)C3CC4C=CC3C4)=C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C68H75N3O6/c1-7-9-11-19-34-70-56-25-17-15-23-52(56)67(3,4)58(70)41-50-62(72)60(63(50)73)45-29-31-54-48(39-45)49-40-46(30-32-55(49)69(54)33-21-13-14-22-36-77-66(76)47-38-43-27-28-44(47)37-43)61-64(74)51(65(61)75)42-59-68(5,6)53-24-16-18-26-57(53)71(59)35-20-12-10-8-2/h15-18,23-32,39-44,47H,7-14,19-22,33-38H2,1-6H3/p+2
InChIKeyXWLAIBDUNUJQOF-UHFFFAOYSA-P
MW1032.38 g/mol
LogP14.98
Rot. Bonds22

About 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 177391374) has the molecular formula C68H77N3O6+2 and a molecular weight of 1032.38 g/mol. Its IUPAC name is 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID177391374
Molecular FormulaC68H77N3O6+2
Molecular Weight1032.38 g/mol
Exact Mass1031.58
IUPAC Name6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc4c(c3)c3cc(C5=C(O)/C(=C\C6=[N+](CCCCCC)c7ccccc7C6(C)C)C5=O)ccc3n4CCCCCCOC(=O)C3CC4C=CC3C4)=C2O)C(C)(C)c2ccccc21
InChIInChI=1S/C68H75N3O6/c1-7-9-11-19-34-70-56-25-17-15-23-52(56)67(3,4)58(70)41-50-62(72)60(63(50)73)45-29-31-54-48(39-45)49-40-46(30-32-55(49)69(54)33-21-13-14-22-36-77-66(76)47-38-43-27-28-44(47)37-43)61-64(74)51(65(61)75)42-59-68(5,6)53-24-16-18-26-57(53)71(59)35-20-12-10-8-2/h15-18,23-32,39-44,47H,7-14,19-22,33-38H2,1-6H3/p+2
InChIKeyXWLAIBDUNUJQOF-UHFFFAOYSA-P
XLogP14.98
TPSA111.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001032.38
LogP ≤ 514.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate with MolForge

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Related Compounds

(4Z)-2-[1-butyl-2-[(Z)-[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177438146
(4Z)-2-[(2E)-1-butyl-2-[[(3E)-3-[[1-butyl-5-[(3Z)-3-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]methylidene]-3,3-dimethylindol-5-yl]-4-[(1-butyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-hydroxycyclobut-2-en-1-one
CID 177392053
4-[(3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(1-dodecyl-5-methoxy-3,3-dimethylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 123555043
[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate
CID 136623952
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
5-[5-fluoro-2-[[2-hydroxy-3-(4-methoxyphenyl)-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-1-yl]pentyl formate
CID 159170001
6-phenoxyhexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 101050301
3-[1-hexyl-2-[[3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4,5-dioxocyclopenten-1-yl]methylidene]-3,3-dimethylindol-5-yl]propanoic acid
CID 153294110
4-[(3,3-dimethyl-1-propylindol-1-ium-2-yl)methylidene]-2-[(1-hexyl-3,3-dimethyl-5-thiophen-2-ylindol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
CID 59449436
1-(2-carboxyethyl)-2-[[3-[4-(dibutylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 102507856
(4Z)-4-[[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-1-ium-2-yl]methylidene]-2-[(E)-[1-(6-butoxy-6-oxohexyl)-3,3-dimethylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 163355291
2-[[3-[(1-ethyl-3,3-dimethylindol-2-ylidene)methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 76666854

Frequently Asked Questions

What is the IUPAC name of 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 177391374) is 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is CCCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc4c(c3)c3cc(C5=C(O)/C(=C\C6=[N+](CCCCCC)c7ccccc7C6(C)C)C5=O)ccc3n4CCCCCCOC(=O)C3CC4C=CC3C4)=C2O)C(C)(C)c2ccccc21.
What is the InChIKey of 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is XWLAIBDUNUJQOF-UHFFFAOYSA-P. The full InChI is InChI=1S/C68H75N3O6/c1-7-9-11-19-34-70-56-25-17-15-23-52(56)67(3,4)58(70)41-50-62(72)60(63(50)73)45-29-31-54-48(39-45)49-40-46(30-32-55(49)69(54)33-21-13-14-22-36-77-66(76)47-38-43-27-28-44(47)37-43)61-64(74)51(65(61)75)42-59-68(5,6)53-24-16-18-26-57(53)71(59)35-20-12-10-8-2/h15-18,23-32,39-44,47H,7-14,19-22,33-38H2,1-6H3/p+2.
What are the key properties of 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 1032.38 g/mol, XLogP of 14.98, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,6-bis[(3E)-3-[(1-hexyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-hydroxy-4-oxocyclobuten-1-yl]carbazol-9-yl]hexyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 177391374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).