(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid

C129H88N10O16 — CID 157164674

IUPAC(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3c(C)cc(C)cc3C)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C)c(C)c3)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C65H45N5O8.C64H43N5O8/c1-40-32-41(2)61(42(3)33-40)70(53-28-16-43(17-29-53)34-55(49-20-8-45(9-21-49)36-57(66-4)62(71)72)50-22-10-46(11-23-50)37-58(67-5)63(73)74)54-30-18-44(19-31-54)35-56(51-24-12-47(13-25-51)38-59(68-6)64(75)76)52-26-14-48(15-27-52)39-60(69-7)65(77)78;1-40-7-28-54(33-41(40)2)69(52-29-16-42(17-30-52)34-55(48-20-8-44(9-21-48)36-57(65-3)61(70)71)49-22-10-45(11-23-49)37-58(66-4)62(72)73)53-31-18-43(19-32-53)35-56(50-24-12-46(13-25-50)38-59(67-5)63(74)75)51-26-14-47(15-27-51)39-60(68-6)64(76)77/h8-39H,1-3H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78);7-39H,1-2H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b2*57-36-,58-37-,59-38-,60-39-
InChIKeyAMTRQGQAOSCBIT-IAHOGYDVSA-N
MW2034.18 g/mol
LogP28.97
Rot. Bonds34

About (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid

(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid (PubChem CID 157164674) has the molecular formula C129H88N10O16 and a molecular weight of 2034.18 g/mol. Its IUPAC name is (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
PubChem CID157164674
Molecular FormulaC129H88N10O16
Molecular Weight2034.18 g/mol
Exact Mass2032.64
IUPAC Name(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3c(C)cc(C)cc3C)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C)c(C)c3)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O
InChIInChI=1S/C65H45N5O8.C64H43N5O8/c1-40-32-41(2)61(42(3)33-40)70(53-28-16-43(17-29-53)34-55(49-20-8-45(9-21-49)36-57(66-4)62(71)72)50-22-10-46(11-23-50)37-58(67-5)63(73)74)54-30-18-44(19-31-54)35-56(51-24-12-47(13-25-51)38-59(68-6)64(75)76)52-26-14-48(15-27-52)39-60(69-7)65(77)78;1-40-7-28-54(33-41(40)2)69(52-29-16-42(17-30-52)34-55(48-20-8-44(9-21-48)36-57(65-3)61(70)71)49-22-10-45(11-23-49)37-58(66-4)62(72)73)53-31-18-43(19-32-53)35-56(50-24-12-46(13-25-50)38-59(67-5)63(74)75)51-26-14-47(15-27-51)39-60(68-6)64(76)77/h8-39H,1-3H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78);7-39H,1-2H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b2*57-36-,58-37-,59-38-,60-39-
InChIKeyAMTRQGQAOSCBIT-IAHOGYDVSA-N
XLogP28.97
TPSA339.76 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds34
Heavy Atoms155
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002034.18
LogP ≤ 528.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-(N-[4-(2,2-diphenylethenyl)phenyl]-4-methylanilino)phenyl]-2-isocyanoprop-2-enoic acid
CID 59762714
(E)-3-[4-[N-(2,4-dimethylphenyl)-4-[2-(4-methylphenyl)-2-phenylethenyl]anilino]phenyl]-2-isocyanoprop-2-enoic acid
CID 59762718
(Z)-2-isocyano-3-[4-[4-(4-methyl-N-(4-methylphenyl)anilino)-N-[4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]anilino]phenyl]prop-2-enoic acid
CID 58660323
N,N-bis[4-(2,2-diphenylethenyl)phenyl]-2,4,6-trimethylaniline
CID 71344437
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-(2-naphthalen-2-yl-2-phenylethenyl)phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636409
N-[4-[2-[4-[2-[4-[N-(3,4-dimethylphenyl)-4-(2,2-diphenylethenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-3,4-dimethylaniline
CID 72573967
N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]-4-methyl-N-(4-methylphenyl)aniline
CID 22899856
3-[4-[2-[4-[4-[2-[4-(2-carboxy-2-isocyanoethenyl)phenyl]ethenyl]-N-[4-[2-[4-(diethylamino)phenyl]ethenyl]phenyl]anilino]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid
CID 76636393
4-methyl-N-(4-methylphenyl)-N-[4-[(E)-2-(4-methylphenyl)-1-phenylethenyl]phenyl]aniline
CID 58841601
N-[4-[(E)-2-[3-[(E)-2-[4-[4-(2,2-diphenylethenyl)-N-(2-ethyl-4,6-dimethylphenyl)anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-N-[4-(2,2-diphenylethenyl)phenyl]-2,4,6-trimethylaniline
CID 89319302
(E)-3-[4-(N-[4-(N-[4-[(E)-2-carboxy-2-isocyanoethenyl]phenyl]anilino)phenyl]anilino)phenyl]-2-cyanoprop-2-enoic acid
CID 59765902
4-[3-(N-[4-[2,2-bis(4-methylphenyl)ethenyl]phenyl]anilino)phenyl]-3-methyl-N,N-diphenylaniline
CID 163491704

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
The IUPAC name of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid (CID 157164674) is (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
The canonical SMILES for (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3c(C)cc(C)cc3C)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O.[C-]#[N+]/C(=C\c1ccc(C(=Cc2ccc(N(c3ccc(C=C(c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)c4ccc(/C=C(\[N+]#[C-])C(=O)O)cc4)cc3)c3ccc(C)c(C)c3)cc2)c2ccc(/C=C(\[N+]#[C-])C(=O)O)cc2)cc1)C(=O)O.
What is the InChIKey of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
The InChIKey is AMTRQGQAOSCBIT-IAHOGYDVSA-N. The full InChI is InChI=1S/C65H45N5O8.C64H43N5O8/c1-40-32-41(2)61(42(3)33-40)70(53-28-16-43(17-29-53)34-55(49-20-8-45(9-21-49)36-57(66-4)62(71)72)50-22-10-46(11-23-50)37-58(67-5)63(73)74)54-30-18-44(19-31-54)35-56(51-24-12-47(13-25-51)38-59(68-6)64(75)76)52-26-14-48(15-27-52)39-60(69-7)65(77)78;1-40-7-28-54(33-41(40)2)69(52-29-16-42(17-30-52)34-55(48-20-8-44(9-21-48)36-57(65-3)61(70)71)49-22-10-45(11-23-49)37-58(66-4)62(72)73)53-31-18-43(19-32-53)35-56(50-24-12-46(13-25-50)38-59(67-5)63(74)75)51-26-14-47(15-27-51)39-60(68-6)64(76)77/h8-39H,1-3H3,(H,71,72)(H,73,74)(H,75,76)(H,77,78);7-39H,1-2H3,(H,70,71)(H,72,73)(H,74,75)(H,76,77)/b2*57-36-,58-37-,59-38-,60-39-.
What are the key properties of (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid?
(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid has a molecular weight of 2034.18 g/mol, XLogP of 28.97, 34 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(3,4-dimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid;(Z)-3-[4-[2-[4-[4-[2,2-bis[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]-N-(2,4,6-trimethylphenyl)anilino]phenyl]-1-[4-[(Z)-2-carboxy-2-isocyanoethenyl]phenyl]ethenyl]phenyl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 157164674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).