zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

C114H116BF2N8O4Zn- — CID 139261527

IUPACzinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C#Cc3ccc(-c4c5nc(c(-c6c(C)cc(C)cc6C)c6ccc([n-]6)c(-c6ccc(C#CC7=C8C(C)=C(CC)C(C)N8[B-](F)(F)n8c(C)c(CC)c(C)c87)cc6)c6nc(c(-c7c(C)cc(C)cc7C)c7ccc4[n-]7)C=C6)C=C5)cc3)ccc21.[Zn+2]
InChIInChI=1S/C114H118BF2N8O4.Zn/c1-19-23-25-27-29-31-57-122-98-55-40-79(63-88(98)113(15,16)100(122)65-86-110(126)87(111(86)127)66-101-114(17,18)89-64-82(112(128)129)45-56-99(89)123(101)58-32-30-28-26-24-20-2)34-33-77-35-41-80(42-36-77)104-90-47-51-94(118-90)106(102-69(7)59-67(5)60-70(102)8)96-53-49-92(120-96)105(93-50-54-97(121-93)107(95-52-48-91(104)119-95)103-71(9)61-68(6)62-72(103)10)81-43-37-78(38-44-81)39-46-85-108-73(11)83(21-3)75(13)124(108)115(116,117)125-76(14)84(22-4)74(12)109(85)125;/h35-38,40-45,47-56,59-66,75H,19-32,57-58H2,1-18H3,(H3,126,127,128,129);/q-1;+2/p-2/b100-65+,104-90-,104-91-,105-92-,105-93-,106-94+,106-96+,107-95+,107-97+;
InChIKeyKNTKWIRXQWUYLG-KCEHYLQKSA-L
MW1776.43 g/mol
LogP25.84
Rot. Bonds23

About zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate

zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (PubChem CID 139261527) has the molecular formula C114H116BF2N8O4Zn- and a molecular weight of 1776.43 g/mol. Its IUPAC name is zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Namezinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
PubChem CID139261527
Molecular FormulaC114H116BF2N8O4Zn-
Molecular Weight1776.43 g/mol
Exact Mass1773.85
IUPAC Namezinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
SMILESCCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C#Cc3ccc(-c4c5nc(c(-c6c(C)cc(C)cc6C)c6ccc([n-]6)c(-c6ccc(C#CC7=C8C(C)=C(CC)C(C)N8[B-](F)(F)n8c(C)c(CC)c(C)c87)cc6)c6nc(c(-c7c(C)cc(C)cc7C)c7ccc4[n-]7)C=C6)C=C5)cc3)ccc21.[Zn+2]
InChIInChI=1S/C114H118BF2N8O4.Zn/c1-19-23-25-27-29-31-57-122-98-55-40-79(63-88(98)113(15,16)100(122)65-86-110(126)87(111(86)127)66-101-114(17,18)89-64-82(112(128)129)45-56-99(89)123(101)58-32-30-28-26-24-20-2)34-33-77-35-41-80(42-36-77)104-90-47-51-94(118-90)106(102-69(7)59-67(5)60-70(102)8)96-53-49-92(120-96)105(93-50-54-97(121-93)107(95-52-48-91(104)119-95)103-71(9)61-68(6)62-72(103)10)81-43-37-78(38-44-81)39-46-85-108-73(11)83(21-3)75(13)124(108)115(116,117)125-76(14)84(22-4)74(12)109(85)125;/h35-38,40-45,47-56,59-66,75H,19-32,57-58H2,1-18H3,(H3,126,127,128,129);/q-1;+2/p-2/b100-65+,104-90-,104-91-,105-92-,105-93-,106-94+,106-96+,107-95+,107-97+;
InChIKeyKNTKWIRXQWUYLG-KCEHYLQKSA-L
XLogP25.84
TPSA145.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms130
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001776.43
LogP ≤ 525.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate with MolForge

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Related Compounds

ZINC 4-[10-(4-carboxyphenyl)-15,20-bis[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]porphyrin-21,23-diid-5-yl]benzoic acid
CID 139213554
zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[3,3-dimethyl-1-octyl-5-[2-[4-[10,15,20-tris(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]indol-2-ylidene]methyl]-3-oxocyclobuten-1-olate
CID 139261529
2-[[3-[4-(2,2-Difluoro-4,12-dimethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,9,11-tetraen-8-ylidene)cyclohexa-2,5-dien-1-ylidene]-2,4-dioxocyclobutylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 102203396
2-[(Z)-[3-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethyl-1-octylindol-1-ium-5-carboxylic acid
CID 139261528
(4E)-2-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-3-oxocyclobuten-1-olate
CID 177456066
2-[(E)-[3-[4-[4,12-bis[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-2,2-difluoro-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177456067
(4E)-4-[(5-carboxy-1-dodecyl-3,3-dimethylindol-1-ium-2-yl)methylidene]-2-[4-[(Z)-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-difluoroboranylpyrrol-2-yl]-[5-[(Z)-2-[4-(dibutylamino)phenyl]ethenyl]pyrrol-2-ylidene]methyl]phenyl]-3-oxocyclobuten-1-olate
CID 177559866
2-[(E)-[3-[4-[(Z)-[5-[(E)-2-[4-(dibutylamino)phenyl]ethenyl]-1-difluoroboranylpyrrol-2-yl]-[5-[(Z)-2-[4-(dibutylamino)phenyl]ethenyl]pyrrol-2-ylidene]methyl]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-1-dodecyl-3,3-dimethylindol-1-ium-5-carboxylic acid
CID 177559867
ZINC 4-[2-[15-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
CID 140768690
ZINC 4-[2-[15-[2-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]ethynyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid
CID 140768694
ZINC 4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid
CID 140768695
Dizinc;4-[2-[15-[15-(4-tert-butylphenyl)-12-[(3,5-ditert-butylphenyl)methyl]-12-azahexacyclo[11.8.0.02,11.03,8.04,20.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-9-yl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]ethynyl]benzoic acid;4-[2-[28-(4-tert-butylphenyl)-25-[(3,5-ditert-butylphenyl)methyl]-6,16-bis(2,4,6-trimethylphenyl)-4,25,43-triaza-42,44-diazanidadodecacyclo[20.18.1.12,5.17,10.112,15.117,20.03,21.024,36.026,35.029,34.033,38.037,41]pentatetraconta-1(41),2(45),3(21),4,6,8,10,12(43),13,15,17,19,22,24(36),26(35),27,29,31,33,37,39-henicosaen-11-yl]ethynyl]benzoic acid
CID 157937600

Frequently Asked Questions

What is the IUPAC name of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate (CID 139261527) is zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is CCCCCCCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CCCCCCCC)c4ccc(C(=O)O)cc4C3(C)C)C2=O)C(C)(C)c2cc(C#Cc3ccc(-c4c5nc(c(-c6c(C)cc(C)cc6C)c6ccc([n-]6)c(-c6ccc(C#CC7=C8C(C)=C(CC)C(C)N8[B-](F)(F)n8c(C)c(CC)c(C)c87)cc6)c6nc(c(-c7c(C)cc(C)cc7C)c7ccc4[n-]7)C=C6)C=C5)cc3)ccc21.[Zn+2].
What is the InChIKey of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
The InChIKey is KNTKWIRXQWUYLG-KCEHYLQKSA-L. The full InChI is InChI=1S/C114H118BF2N8O4.Zn/c1-19-23-25-27-29-31-57-122-98-55-40-79(63-88(98)113(15,16)100(122)65-86-110(126)87(111(86)127)66-101-114(17,18)89-64-82(112(128)129)45-56-99(89)123(101)58-32-30-28-26-24-20-2)34-33-77-35-41-80(42-36-77)104-90-47-51-94(118-90)106(102-69(7)59-67(5)60-70(102)8)96-53-49-92(120-96)105(93-50-54-97(121-93)107(95-52-48-91(104)119-95)103-71(9)61-68(6)62-72(103)10)81-43-37-78(38-44-81)39-46-85-108-73(11)83(21-3)75(13)124(108)115(116,117)125-76(14)84(22-4)74(12)109(85)125;/h35-38,40-45,47-56,59-66,75H,19-32,57-58H2,1-18H3,(H3,126,127,128,129);/q-1;+2/p-2/b100-65+,104-90-,104-91-,105-92-,105-93-,106-94+,106-96+,107-95+,107-97+;.
What are the key properties of zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate?
zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate has a molecular weight of 1776.43 g/mol, XLogP of 25.84, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc (4Z)-4-[(5-carboxy-3,3-dimethyl-1-octylindol-1-ium-2-yl)methylidene]-2-[(E)-[5-[2-[4-[15-[4-[2-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-1,3-diaza-2-boranuidatricyclo[7.3.0.03,7]dodeca-4,6,8,10-tetraen-8-yl)ethynyl]phenyl]-10,20-bis(2,4,6-trimethylphenyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-3,3-dimethyl-1-octylindol-2-ylidene]methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 139261527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).