tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

C171H149ClN2O28 — CID 161284106

IUPACtris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESC/C=c1/cc2c(cc1C)=C(c1ccc(C(=O)O)cc1C(=O)O)c1cc(C)c(CCC)cc1O2.C/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)O)c1cc(C)c(CCC)cc1O2.C=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccccc1C(=O)[O-].O=C(O)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)CCCC5)=CCCC4)c(C(=O)O)c1.O=C(O)c1ccc(Cl)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCCC1)CCC[N+]=4CCCC3.O=C(O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCC4)=CCCC3.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C34H33ClN2O3.C29H24O5.C28H26O5.C28H24O3.C27H26O3.C22H16O3.3CO2/c35-22-11-12-23(34(38)39)26(19-22)29-27-17-20-7-1-3-13-36-15-5-9-24(30(20)36)32(27)40-33-25-10-6-16-37-14-4-2-8-21(31(25)37)18-28(29)33;30-28(31)20-9-10-21(22(13-20)29(32)33)27-23-11-16-5-1-3-7-18(16)14-25(23)34-26-15-19-8-4-2-6-17(19)12-24(26)27;1-5-7-18-14-25-23(11-16(18)4)26(22-10-15(3)17(6-2)13-24(22)33-25)20-9-8-19(27(29)30)12-21(20)28(31)32;29-28(30)22-12-6-5-11-21(22)27-23-13-17-7-1-3-9-19(17)15-25(23)31-26-16-20-10-4-2-8-18(20)14-24(26)27;1-5-9-19-15-25-23(13-17(19)4)26(20-10-7-8-11-21(20)27(28)29)22-12-16(3)18(6-2)14-24(22)30-25;1-13-7-9-17-19(11-13)25-20-12-14(2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(23)24;3*2-1-3/h11-12,17-19H,1-10,13-16H2;7,9-15H,1-6,8H2,(H,30,31)(H,32,33);6,8-14H,5,7H2,1-4H3,(H,29,30)(H,31,32);5-6,9,11-16H,1-4,7-8,10H2,(H,29,30);6-8,10-15H,5,9H2,1-4H3,(H,28,29);3-12H,1H2,2H3,(H,23,24);;;/b;;17-6-;;18-6-;;;;
InChIKeyVFMHEMQKSBFYAD-PWQGDMHWSA-N
MW2715.51 g/mol
LogP24.70
Rot. Bonds18

About tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid

tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (PubChem CID 161284106) has the molecular formula C171H149ClN2O28 and a molecular weight of 2715.51 g/mol. Its IUPAC name is tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.

Molecular Properties

Compound Nametris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
PubChem CID161284106
Molecular FormulaC171H149ClN2O28
Molecular Weight2715.51 g/mol
Exact Mass2713.00
IUPAC Nametris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid
SMILESC/C=c1/cc2c(cc1C)=C(c1ccc(C(=O)O)cc1C(=O)O)c1cc(C)c(CCC)cc1O2.C/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)O)c1cc(C)c(CCC)cc1O2.C=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccccc1C(=O)[O-].O=C(O)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)CCCC5)=CCCC4)c(C(=O)O)c1.O=C(O)c1ccc(Cl)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCCC1)CCC[N+]=4CCCC3.O=C(O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCC4)=CCCC3.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C34H33ClN2O3.C29H24O5.C28H26O5.C28H24O3.C27H26O3.C22H16O3.3CO2/c35-22-11-12-23(34(38)39)26(19-22)29-27-17-20-7-1-3-13-36-15-5-9-24(30(20)36)32(27)40-33-25-10-6-16-37-14-4-2-8-21(31(25)37)18-28(29)33;30-28(31)20-9-10-21(22(13-20)29(32)33)27-23-11-16-5-1-3-7-18(16)14-25(23)34-26-15-19-8-4-2-6-17(19)12-24(26)27;1-5-7-18-14-25-23(11-16(18)4)26(22-10-15(3)17(6-2)13-24(22)33-25)20-9-8-19(27(29)30)12-21(20)28(31)32;29-28(30)22-12-6-5-11-21(22)27-23-13-17-7-1-3-9-19(17)15-25(23)31-26-16-20-10-4-2-8-18(20)14-24(26)27;1-5-9-19-15-25-23(13-17(19)4)26(20-10-7-8-11-21(20)27(28)29)22-12-16(3)18(6-2)14-24(22)30-25;1-13-7-9-17-19(11-13)25-20-12-14(2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(23)24;3*2-1-3/h11-12,17-19H,1-10,13-16H2;7,9-15H,1-6,8H2,(H,30,31)(H,32,33);6,8-14H,5,7H2,1-4H3,(H,29,30)(H,31,32);5-6,9,11-16H,1-4,7-8,10H2,(H,29,30);6-8,10-15H,5,9H2,1-4H3,(H,28,29);3-12H,1H2,2H3,(H,23,24);;;/b;;17-6-;;18-6-;;;;
InChIKeyVFMHEMQKSBFYAD-PWQGDMHWSA-N
XLogP24.70
TPSA465.28 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms202
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002715.51
LogP ≤ 524.70
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid with MolForge

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Related Compounds

2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;perchloric acid
CID 170845438
4-bromo-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 126753070
1-(10b,10c-dihydropyren-4-yl)-2,2-dimethylpropan-1-one;9-[2-carboxy-5-(2,2-dimethylpropanoyl)phenyl]-6-methylidenexanthen-3-olate;4-(2,2-dimethylpropanoyl)-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;tritium monohydride;yttrium;hydrofluoride
CID 163827623
4-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate;5-(2,5-dioxopyrrolidin-1-yl)oxycarbonyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 131952920
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-(2-sulfanylethylcarbamoyl)benzoate
CID 177408218
methyl 4-methyl-2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzoate
CID 129129728
2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)-4-propan-2-ylbenzoic acid
CID 153385246
4-[2-[2-[2-[2-[2-[2-(6-chlorohexoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylcarbamoyl]-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid
CID 71585312
5-methyl-2-[4-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)phenyl]aniline;2,2,2-trifluoroacetate
CID 162307931
methanesulfonate;methanesulfonyl chloride;16-phenyl-3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaene
CID 161044350
CID 123163434
CID 123163434
1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-6-ol;2-cyanobenzoic acid;deuterium monohydride;methanesulfonate;methanesulfonic acid;2-(3-oxa-23-aza-9-azoniaheptacyclo[17.7.1.15,9.02,17.04,15.023,27.013,28]octacosa-1(27),2(17),4,9(28),13,15,18-heptaen-16-yl)benzonitrile
CID 158049217

Frequently Asked Questions

What is the IUPAC name of tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The IUPAC name of tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid (CID 161284106) is tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid.
What is the SMILES notation for tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The canonical SMILES for tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is C/C=c1/cc2c(cc1C)=C(c1ccc(C(=O)O)cc1C(=O)O)c1cc(C)c(CCC)cc1O2.C/C=c1/cc2c(cc1C)=C(c1ccccc1C(=O)O)c1cc(C)c(CCC)cc1O2.C=c1ccc2c(c1)Oc1cc(C)ccc1C=2c1ccccc1C(=O)[O-].O=C(O)c1ccc(C2=c3cc4c(cc3Oc3cc5c(cc32)CCCC5)=CCCC4)c(C(=O)O)c1.O=C(O)c1ccc(Cl)cc1C1=c2cc3c4c(c2Oc2c1cc1c5c2CCCN5CCCC1)CCC[N+]=4CCCC3.O=C(O)c1ccccc1C1=c2cc3c(cc2Oc2cc4c(cc21)CCCC4)=CCCC3.O=C=O.O=C=O.O=C=O.
What is the InChIKey of tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
The InChIKey is VFMHEMQKSBFYAD-PWQGDMHWSA-N. The full InChI is InChI=1S/C34H33ClN2O3.C29H24O5.C28H26O5.C28H24O3.C27H26O3.C22H16O3.3CO2/c35-22-11-12-23(34(38)39)26(19-22)29-27-17-20-7-1-3-13-36-15-5-9-24(30(20)36)32(27)40-33-25-10-6-16-37-14-4-2-8-21(31(25)37)18-28(29)33;30-28(31)20-9-10-21(22(13-20)29(32)33)27-23-11-16-5-1-3-7-18(16)14-25(23)34-26-15-19-8-4-2-6-17(19)12-24(26)27;1-5-7-18-14-25-23(11-16(18)4)26(22-10-15(3)17(6-2)13-24(22)33-25)20-9-8-19(27(29)30)12-21(20)28(31)32;29-28(30)22-12-6-5-11-21(22)27-23-13-17-7-1-3-9-19(17)15-25(23)31-26-16-20-10-4-2-8-18(20)14-24(26)27;1-5-9-19-15-25-23(13-17(19)4)26(20-10-7-8-11-21(20)27(28)29)22-12-16(3)18(6-2)14-24(22)30-25;1-13-7-9-17-19(11-13)25-20-12-14(2)8-10-18(20)21(17)15-5-3-4-6-16(15)22(23)24;3*2-1-3/h11-12,17-19H,1-10,13-16H2;7,9-15H,1-6,8H2,(H,30,31)(H,32,33);6,8-14H,5,7H2,1-4H3,(H,29,30)(H,31,32);5-6,9,11-16H,1-4,7-8,10H2,(H,29,30);6-8,10-15H,5,9H2,1-4H3,(H,28,29);3-12H,1H2,2H3,(H,23,24);;;/b;;17-6-;;18-6-;;;;.
What are the key properties of tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid?
tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid has a molecular weight of 2715.51 g/mol, XLogP of 24.70, 18 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for tris(carbon dioxide);4-chloro-2-(3-oxa-25-aza-9-azoniaheptacyclo[18.8.1.15,9.02,18.04,16.025,29.014,30]triaconta-1(29),2(18),4,9(30),14,16,19-heptaen-17-yl)benzoic acid;4-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzene-1,3-dicarboxylic acid;2-[(3Z)-3-ethylidene-2,7-dimethyl-6-propylxanthen-9-yl]benzoic acid;2-(3-methyl-6-methylidenexanthen-9-yl)benzoate;4-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzene-1,3-dicarboxylic acid;2-(2-oxapentacyclo[12.8.0.03,12.05,10.016,21]docosa-1(14),3,5,10,12,15,21-heptaen-13-yl)benzoic acid is sourced from PubChem (CID 161284106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).