(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid

C96H64N12O12 — CID 123450419

IUPAC(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc2c(ccn2COc2ccc(C3=c4ccc([nH]4)=C(c4ccc(OCn5ccc6cc(/C=C(/C#N)C(=O)O)ccc65)cc4)c4ccc([nH]4)C(c4ccc(OCn5ccc6cc(/C=C(\C#N)OC=O)ccc65)cc4)=c4ccc([nH]4)=C(c4ccc(OCn5ccc6cc(/C=C(/C#N)C(=O)O)ccc65)cc4)c4ccc3[nH]4)cc2)c1)C(=O)O
InChIInChI=1S/C96H64N12O12/c1-100-85(96(114)115)49-61-5-33-89-69(45-61)37-41-108(89)56-119-75-20-12-65(13-21-75)93-83-28-24-79(103-83)90(62-6-14-72(15-7-62)116-53-105-38-34-66-42-58(2-30-86(66)105)46-70(50-97)94(110)111)77-22-26-81(101-77)92(64-10-18-74(19-11-64)118-55-107-40-36-68-44-60(4-32-88(68)107)48-76(52-99)120-57-109)82-27-23-78(102-82)91(80-25-29-84(93)104-80)63-8-16-73(17-9-63)117-54-106-39-35-67-43-59(3-31-87(67)106)47-71(51-98)95(112)113/h2-49,57,101-104H,53-56H2,(H,110,111)(H,112,113)(H,114,115)/b70-46-,71-47-,76-48+,85-49-,90-77?,90-79?,91-78?,91-80?,92-81?,92-82?,93-83?,93-84?
InChIKeySRFRGNMYKPOVDB-ATOCSTMCSA-N
MW1577.64 g/mol
LogP14.63
Rot. Bonds25

About (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid

(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid (PubChem CID 123450419) has the molecular formula C96H64N12O12 and a molecular weight of 1577.64 g/mol. Its IUPAC name is (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid
PubChem CID123450419
Molecular FormulaC96H64N12O12
Molecular Weight1577.64 g/mol
Exact Mass1576.48
IUPAC Name(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc2c(ccn2COc2ccc(C3=c4ccc([nH]4)=C(c4ccc(OCn5ccc6cc(/C=C(/C#N)C(=O)O)ccc65)cc4)c4ccc([nH]4)C(c4ccc(OCn5ccc6cc(/C=C(\C#N)OC=O)ccc65)cc4)=c4ccc([nH]4)=C(c4ccc(OCn5ccc6cc(/C=C(/C#N)C(=O)O)ccc65)cc4)c4ccc3[nH]4)cc2)c1)C(=O)O
InChIInChI=1S/C96H64N12O12/c1-100-85(96(114)115)49-61-5-33-89-69(45-61)37-41-108(89)56-119-75-20-12-65(13-21-75)93-83-28-24-79(103-83)90(62-6-14-72(15-7-62)116-53-105-38-34-66-42-58(2-30-86(66)105)46-70(50-97)94(110)111)77-22-26-81(101-77)92(64-10-18-74(19-11-64)118-55-107-40-36-68-44-60(4-32-88(68)107)48-76(52-99)120-57-109)82-27-23-78(102-82)91(80-25-29-84(93)104-80)63-8-16-73(17-9-63)117-54-106-39-35-67-43-59(3-31-87(67)106)47-71(51-98)95(112)113/h2-49,57,101-104H,53-56H2,(H,110,111)(H,112,113)(H,114,115)/b70-46-,71-47-,76-48+,85-49-,90-77?,90-79?,91-78?,91-80?,92-81?,92-82?,93-83?,93-84?
InChIKeySRFRGNMYKPOVDB-ATOCSTMCSA-N
XLogP14.63
TPSA333.73 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001577.64
LogP ≤ 514.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[9-[[4-[10-[4-[[3-[(Z)-2-carboxy-2-cyanoethenyl]carbazol-9-yl]methoxy]phenyl]-15-[4-[6-[3-[(E)-2-carboxy-2-isocyanoethenyl]carbazol-9-yl]hexoxy]phenyl]-20-[4-[6-[3-[(Z)-2-cyano-2-formyloxyethenyl]carbazol-9-yl]hexoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]carbazol-3-yl]-2-cyanoprop-2-enoic acid
CID 123923273
(E)-3-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-[5-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]thiophen-2-yl]phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 153315232
3-[4-[4-[4-[4-[(Z)-2-carboxy-2-isocyanoethenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-N-[4-(4-phenylphenoxy)phenyl]anilino]phenyl]-2-cyanoprop-2-enoic acid
CID 123648564
2-cyano-3-[4-[6-[4-(2-cyano-2-formyloxyethenyl)-N-[4-(2,2-diphenylethenyl)phenyl]anilino]naphthalen-2-yl]phenyl]prop-2-enoic acid
CID 123588310
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
(Z)-3-[5-[4-[4-[5-[(E)-2-cyano-2-formyloxyethenyl]thiophen-2-yl]-N-(2,4-dimethylphenyl)anilino]phenyl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
CID 123219950
(Z)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoic acid
CID 17370059
(E)-2-cyano-3-[4-[(4-methoxyphenyl)methoxy]phenyl]prop-2-enoic acid
CID 118394379
2-cyano-3-[3-[2-(4-phenylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 22685540
(E)-2-cyano-3-[5-[4-[4-[2-[(E)-2-cyano-2-formyloxyethenyl]thieno[3,2-b]thiophen-5-yl]-N-(4-octoxyphenyl)anilino]phenyl]thieno[3,2-b]thiophen-2-yl]prop-2-enoic acid
CID 118283089

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid (CID 123450419) is (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc2c(ccn2COc2ccc(C3=c4ccc([nH]4)=C(c4ccc(OCn5ccc6cc(/C=C(/C#N)C(=O)O)ccc65)cc4)c4ccc([nH]4)C(c4ccc(OCn5ccc6cc(/C=C(\C#N)OC=O)ccc65)cc4)=c4ccc([nH]4)=C(c4ccc(OCn5ccc6cc(/C=C(/C#N)C(=O)O)ccc65)cc4)c4ccc3[nH]4)cc2)c1)C(=O)O.
What is the InChIKey of (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid?
The InChIKey is SRFRGNMYKPOVDB-ATOCSTMCSA-N. The full InChI is InChI=1S/C96H64N12O12/c1-100-85(96(114)115)49-61-5-33-89-69(45-61)37-41-108(89)56-119-75-20-12-65(13-21-75)93-83-28-24-79(103-83)90(62-6-14-72(15-7-62)116-53-105-38-34-66-42-58(2-30-86(66)105)46-70(50-97)94(110)111)77-22-26-81(101-77)92(64-10-18-74(19-11-64)118-55-107-40-36-68-44-60(4-32-88(68)107)48-76(52-99)120-57-109)82-27-23-78(102-82)91(80-25-29-84(93)104-80)63-8-16-73(17-9-63)117-54-106-39-35-67-43-59(3-31-87(67)106)47-71(51-98)95(112)113/h2-49,57,101-104H,53-56H2,(H,110,111)(H,112,113)(H,114,115)/b70-46-,71-47-,76-48+,85-49-,90-77?,90-79?,91-78?,91-80?,92-81?,92-82?,93-83?,93-84?.
What are the key properties of (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid?
(Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid has a molecular weight of 1577.64 g/mol, XLogP of 14.63, 25 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[1-[[4-[15-[4-[[5-[(Z)-2-carboxy-2-cyanoethenyl]indol-1-yl]methoxy]phenyl]-10-[4-[[5-[(Z)-2-carboxy-2-isocyanoethenyl]indol-1-yl]methoxy]phenyl]-20-[4-[[5-[(E)-2-cyano-2-formyloxyethenyl]indol-1-yl]methoxy]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenoxy]methyl]indol-5-yl]-2-cyanoprop-2-enoic acid is sourced from PubChem (CID 123450419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).