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

C114H119BF2N8O4 — CID 139261528

IUPAC2-[(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
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([nH]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[nH]7)C=C6)C=C5)cc3)ccc21
InChIInChI=1S/C114H118BF2N8O4/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/p+1/b100-65+,104-90-,104-91-,105-92-,105-93-,106-94+,106-96+,107-95+,107-97+
InChIKeyYRSIRZPJCHSASN-CWQZASMDSA-O
MW1714.07 g/mol
LogP27.78
Rot. Bonds23

About 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

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 (PubChem CID 139261528) has the molecular formula C114H119BF2N8O4 and a molecular weight of 1714.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID139261528
Molecular FormulaC114H119BF2N8O4
Molecular Weight1714.07 g/mol
Exact Mass1712.94
IUPAC Name2-[(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
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([nH]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[nH]7)C=C6)C=C5)cc3)ccc21
InChIInChI=1S/C114H118BF2N8O4/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/p+1/b100-65+,104-90-,104-91-,105-92-,105-93-,106-94+,106-96+,107-95+,107-97+
InChIKeyYRSIRZPJCHSASN-CWQZASMDSA-O
XLogP27.78
TPSA146.38 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001714.07
LogP ≤ 527.78
H-Bond Donors ≤ 54
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 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 with MolForge

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Related Compounds

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
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
Dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 16146338
4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-Carboxyphenyl)-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]benzoic acid
CID 16146339
Dizinc;4-[15-[4-[2-[4-[15-[4-[2-[4-[15-(4-carboxyphenyl)-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]phenyl]ethynyl]-2,6-dimethylphenyl]-10,20-bis(trifluoromethyl)-21,23-dihydroporphyrin-5-yl]-3,5-dimethylphenyl]ethynyl]phenyl]-10,20-bis(trifluoromethyl)porphyrin-22,24-diid-5-yl]benzoic acid
CID 22835066
4-[2-[10,20-Bis(3,5-ditert-butylphenyl)-15-[2-[4-(dimethylamino)phenyl]ethynyl]-23,24-dihydroporphyrin-5-yl]ethynyl]-2,3,5,6-tetrafluorobenzoic acid
CID 101554610
4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid
CID 58130124
4-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]-N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]ethenyl]phenyl]anilino]benzoic acid
CID 88978878
4-[N-[4-[(E)-2-[4-(10,15,20-tripentyl-21,22,23,24-tetrahydroporphyrin-5-yl)phenyl]ethenyl]phenyl]-4-[(E)-2-[4-(7,12,17-tripentyl-21,22,23-triazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaen-2-yl)phenyl]ethenyl]anilino]benzoic acid
CID 123676513
4-[2-[15-[2-[4-(Dioctylamino)phenyl]ethynyl]-2,2,12,12-tetramethyl-10,20-diphenyl-3,13,22,24-tetrahydroporphyrin-5-yl]ethynyl]benzoic acid
CID 129287036
tert-butyl 3-aminopyrrolidine-1-carboxylate;tert-butyl 3-[(7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carbonyl)amino]pyrrolidine-1-carboxylate;N-cyclopentyl-7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxamide;7,7-dimethyl-8-oxospiro[6,9-dihydrocarbazole-5,1'-cyclobutane]-3-carboxylic acid
CID 157399105
Carbon dioxide;3-(deuteriomethyl)-6,9-dimethylcarbazole;3,6-ditert-butyl-2,7-dideuterio-9-methylcarbazole;3,6-ditert-butyl-9-methylcarbazole;3,6-ditert-butyl-2,4,5,7-tetradeuterio-9-methylcarbazole;3,9-dimethyl-6-(trideuteriomethyl)carbazole;9-methylcarbazole-3-carboxylic acid;3,6,9-trimethylcarbazole
CID 159701280

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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([nH]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[nH]7)C=C6)C=C5)cc3)ccc21.
What is the InChIKey of 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?
The InChIKey is YRSIRZPJCHSASN-CWQZASMDSA-O. The full InChI is InChI=1S/C114H118BF2N8O4/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/p+1/b100-65+,104-90-,104-91-,105-92-,105-93-,106-94+,106-96+,107-95+,107-97+.
What are the key properties of 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?
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 has a molecular weight of 1714.07 g/mol, XLogP of 27.78, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139261528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).