disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one

C245H218N16Na2O23S2 — CID 158719889

IUPACdisodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)C(CC(=O)O)(CC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.CC(C)C(=O)c1ccc2c(c1)C(CCC(=O)O)(CCC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.CCC1(CC)c2cc(C(=O)c3ccc(C(=O)C(C)C)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[C-]#[N+]/C(C#N)=C(/c1ccc2c(c1)C(CC(=O)O)(CC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2)C(C)C.[C-]#[N+]/C(C#N)=C(\c1ccc(/C(=C(\C#N)[N+]#[C-])C(C)C)cc1)c1ccc2c(c1)C(CC)(CC)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.[C-]#[N+]/C(C#N)=C(\c1ccc(/C(=C(\C#N)[N+]#[C-])C(C)C)cc1)c1ccc2c(c1)C(CCCCCCCS(=O)(=O)[O-])(CCOCCCCS(=O)(=O)[O-])c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.[Na+].[Na+]
InChIInChI=1S/C55H55N5O7S2.C46H37N5.C40H37NO2.C36H29N3O4.C35H33NO5.C33H29NO5.2Na/c1-40(2)53(51(38-56)58-3)41-22-24-42(25-23-41)54(52(39-57)59-4)43-26-28-47-48-29-27-46(60(44-18-10-8-11-19-44)45-20-12-9-13-21-45)37-50(48)55(49(47)36-43,30-14-6-5-7-16-34-68(61,62)63)31-33-67-32-15-17-35-69(64,65)66;1-7-46(8-2)40-27-34(45(43(30-48)50-6)33-21-19-32(20-22-33)44(31(3)4)42(29-47)49-5)23-25-38(40)39-26-24-37(28-41(39)46)51(35-15-11-9-12-16-35)36-17-13-10-14-18-36;1-5-40(6-2)36-25-30(39(43)29-19-17-28(18-20-29)38(42)27(3)4)21-23-34(36)35-24-22-33(26-37(35)40)41(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-23(2)35(32(22-37)38-3)24-14-16-28-29-17-15-27(39(25-10-6-4-7-11-25)26-12-8-5-9-13-26)19-31(29)36(20-33(40)41,21-34(42)43)30(28)18-24;1-23(2)34(41)24-13-15-28-29-16-14-27(36(25-9-5-3-6-10-25)26-11-7-4-8-12-26)22-31(29)35(30(28)21-24,19-17-32(37)38)20-18-33(39)40;1-21(2)32(39)22-13-15-26-27-16-14-25(34(23-9-5-3-6-10-23)24-11-7-4-8-12-24)18-29(27)33(19-30(35)36,20-31(37)38)28(26)17-22;;/h8-13,18-29,36-37,40H,5-7,14-17,30-35H2,1-2H3,(H,61,62,63)(H,64,65,66);9-28,31H,7-8H2,1-4H3;7-27H,5-6H2,1-4H3;4-19,23H,20-21H2,1-2H3,(H,40,41)(H,42,43);3-16,21-23H,17-20H2,1-2H3,(H,37,38)(H,39,40);3-18,21H,19-20H2,1-2H3,(H,35,36)(H,37,38);;/q;;;;;;2*+1/p-2/b53-51+,54-52+;44-42+,45-43+;;35-32+;;;;
InChIKeyIJTYWGNLXHEUCQ-QPTFCTRYSA-L
MW3864.64 g/mol
LogP52.01
Rot. Bonds70

About disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one

disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one (PubChem CID 158719889) has the molecular formula C245H218N16Na2O23S2 and a molecular weight of 3864.64 g/mol. Its IUPAC name is disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Namedisodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
PubChem CID158719889
Molecular FormulaC245H218N16Na2O23S2
Molecular Weight3864.64 g/mol
Exact Mass3861.56
IUPAC Namedisodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc2c(c1)C(CC(=O)O)(CC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.CC(C)C(=O)c1ccc2c(c1)C(CCC(=O)O)(CCC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.CCC1(CC)c2cc(C(=O)c3ccc(C(=O)C(C)C)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[C-]#[N+]/C(C#N)=C(/c1ccc2c(c1)C(CC(=O)O)(CC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2)C(C)C.[C-]#[N+]/C(C#N)=C(\c1ccc(/C(=C(\C#N)[N+]#[C-])C(C)C)cc1)c1ccc2c(c1)C(CC)(CC)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.[C-]#[N+]/C(C#N)=C(\c1ccc(/C(=C(\C#N)[N+]#[C-])C(C)C)cc1)c1ccc2c(c1)C(CCCCCCCS(=O)(=O)[O-])(CCOCCCCS(=O)(=O)[O-])c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.[Na+].[Na+]
InChIInChI=1S/C55H55N5O7S2.C46H37N5.C40H37NO2.C36H29N3O4.C35H33NO5.C33H29NO5.2Na/c1-40(2)53(51(38-56)58-3)41-22-24-42(25-23-41)54(52(39-57)59-4)43-26-28-47-48-29-27-46(60(44-18-10-8-11-19-44)45-20-12-9-13-21-45)37-50(48)55(49(47)36-43,30-14-6-5-7-16-34-68(61,62)63)31-33-67-32-15-17-35-69(64,65)66;1-7-46(8-2)40-27-34(45(43(30-48)50-6)33-21-19-32(20-22-33)44(31(3)4)42(29-47)49-5)23-25-38(40)39-26-24-37(28-41(39)46)51(35-15-11-9-12-16-35)36-17-13-10-14-18-36;1-5-40(6-2)36-25-30(39(43)29-19-17-28(18-20-29)38(42)27(3)4)21-23-34(36)35-24-22-33(26-37(35)40)41(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-23(2)35(32(22-37)38-3)24-14-16-28-29-17-15-27(39(25-10-6-4-7-11-25)26-12-8-5-9-13-26)19-31(29)36(20-33(40)41,21-34(42)43)30(28)18-24;1-23(2)34(41)24-13-15-28-29-16-14-27(36(25-9-5-3-6-10-25)26-11-7-4-8-12-26)22-31(29)35(30(28)21-24,19-17-32(37)38)20-18-33(39)40;1-21(2)32(39)22-13-15-26-27-16-14-25(34(23-9-5-3-6-10-23)24-11-7-4-8-12-24)18-29(27)33(19-30(35)36,20-31(37)38)28(26)17-22;;/h8-13,18-29,36-37,40H,5-7,14-17,30-35H2,1-2H3,(H,61,62,63)(H,64,65,66);9-28,31H,7-8H2,1-4H3;7-27H,5-6H2,1-4H3;4-19,23H,20-21H2,1-2H3,(H,40,41)(H,42,43);3-16,21-23H,17-20H2,1-2H3,(H,37,38)(H,39,40);3-18,21H,19-20H2,1-2H3,(H,35,36)(H,37,38);;/q;;;;;;2*+1/p-2/b53-51+,54-52+;44-42+,45-43+;;35-32+;;;;
InChIKeyIJTYWGNLXHEUCQ-QPTFCTRYSA-L
XLogP52.01
TPSA575.90 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds70
Heavy Atoms288
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003864.64
LogP ≤ 552.01
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
The IUPAC name of disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one (CID 158719889) is disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one.
What is the SMILES notation for disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
The canonical SMILES for disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc2c(c1)C(CC(=O)O)(CC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.CC(C)C(=O)c1ccc2c(c1)C(CCC(=O)O)(CCC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.CCC1(CC)c2cc(C(=O)c3ccc(C(=O)C(C)C)cc3)ccc2-c2ccc(N(c3ccccc3)c3ccccc3)cc21.[C-]#[N+]/C(C#N)=C(/c1ccc2c(c1)C(CC(=O)O)(CC(=O)O)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2)C(C)C.[C-]#[N+]/C(C#N)=C(\c1ccc(/C(=C(\C#N)[N+]#[C-])C(C)C)cc1)c1ccc2c(c1)C(CC)(CC)c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.[C-]#[N+]/C(C#N)=C(\c1ccc(/C(=C(\C#N)[N+]#[C-])C(C)C)cc1)c1ccc2c(c1)C(CCCCCCCS(=O)(=O)[O-])(CCOCCCCS(=O)(=O)[O-])c1cc(N(c3ccccc3)c3ccccc3)ccc1-2.[Na+].[Na+].
What is the InChIKey of disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
The InChIKey is IJTYWGNLXHEUCQ-QPTFCTRYSA-L. The full InChI is InChI=1S/C55H55N5O7S2.C46H37N5.C40H37NO2.C36H29N3O4.C35H33NO5.C33H29NO5.2Na/c1-40(2)53(51(38-56)58-3)41-22-24-42(25-23-41)54(52(39-57)59-4)43-26-28-47-48-29-27-46(60(44-18-10-8-11-19-44)45-20-12-9-13-21-45)37-50(48)55(49(47)36-43,30-14-6-5-7-16-34-68(61,62)63)31-33-67-32-15-17-35-69(64,65)66;1-7-46(8-2)40-27-34(45(43(30-48)50-6)33-21-19-32(20-22-33)44(31(3)4)42(29-47)49-5)23-25-38(40)39-26-24-37(28-41(39)46)51(35-15-11-9-12-16-35)36-17-13-10-14-18-36;1-5-40(6-2)36-25-30(39(43)29-19-17-28(18-20-29)38(42)27(3)4)21-23-34(36)35-24-22-33(26-37(35)40)41(31-13-9-7-10-14-31)32-15-11-8-12-16-32;1-23(2)35(32(22-37)38-3)24-14-16-28-29-17-15-27(39(25-10-6-4-7-11-25)26-12-8-5-9-13-26)19-31(29)36(20-33(40)41,21-34(42)43)30(28)18-24;1-23(2)34(41)24-13-15-28-29-16-14-27(36(25-9-5-3-6-10-25)26-11-7-4-8-12-26)22-31(29)35(30(28)21-24,19-17-32(37)38)20-18-33(39)40;1-21(2)32(39)22-13-15-26-27-16-14-25(34(23-9-5-3-6-10-23)24-11-7-4-8-12-24)18-29(27)33(19-30(35)36,20-31(37)38)28(26)17-22;;/h8-13,18-29,36-37,40H,5-7,14-17,30-35H2,1-2H3,(H,61,62,63)(H,64,65,66);9-28,31H,7-8H2,1-4H3;7-27H,5-6H2,1-4H3;4-19,23H,20-21H2,1-2H3,(H,40,41)(H,42,43);3-16,21-23H,17-20H2,1-2H3,(H,37,38)(H,39,40);3-18,21H,19-20H2,1-2H3,(H,35,36)(H,37,38);;/q;;;;;;2*+1/p-2/b53-51+,54-52+;44-42+,45-43+;;35-32+;;;;.
What are the key properties of disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one?
disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one has a molecular weight of 3864.64 g/mol, XLogP of 52.01, 70 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;3-[9-(2-carboxyethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]propanoic acid;2-[9-(carboxymethyl)-2-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]-7-(N-phenylanilino)fluoren-9-yl]acetic acid;2-[9-(carboxymethyl)-2-(2-methylpropanoyl)-7-(N-phenylanilino)fluoren-9-yl]acetic acid;7-[2-[(E)-2-cyano-1-[4-[(E)-1-cyano-1-isocyano-3-methylbut-1-en-2-yl]phenyl]-2-isocyanoethenyl]-7-(N-phenylanilino)-9-[2-(4-sulfonatobutoxy)ethyl]fluoren-9-yl]heptane-1-sulfonate;(E)-3-[4-[(E)-2-cyano-1-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-2-isocyanoethenyl]phenyl]-2-isocyano-4-methylpent-2-enenitrile;1-[4-[9,9-diethyl-7-(N-phenylanilino)fluorene-2-carbonyl]phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 158719889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).