2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione

C169H101Cl6N5O13S11 — CID 158076768

IUPAC2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
SMILESCCCCn1c2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2c2sc(-c3c(C)cc(C)cc3C)cc21.COc1ccccc1-c1cc2c(s1)c1sc(C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc1n2-c1ccccc1.Cc1cc(C)c(-n2c3cc(C=C4C(=O)c5ccccc5C4=O)sc3c3sc(C=C4C(=O)c5ccccc5C4=O)cc32)c(C)c1.O=C1C(=Cc2cc3c(s2)c2sc(-c4cccc5ccccc45)cc2n3-c2ccccc2)C(=O)c2cc(Cl)c(Cl)cc21.O=C1C(=Cc2cc3c(s2)c2sc(-c4cccs4)cc2n3-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C37H23NO4S2.C35H29NO2S2.C34H17Cl2NO2S2.C32H17NO2S3.C31H15Cl4NO3S2/c1-18-12-19(2)31(20(3)13-18)38-29-16-21(14-27-32(39)23-8-4-5-9-24(23)33(27)40)43-36(29)37-30(38)17-22(44-37)15-28-34(41)25-10-6-7-11-26(25)35(28)42;1-5-6-11-36-28-17-24(16-27-32(37)25-14-22-9-7-8-10-23(22)15-26(25)33(27)38)39-34(28)35-29(36)18-30(40-35)31-20(3)12-19(2)13-21(31)4;35-26-15-23-24(16-27(26)36)32(39)25(31(23)38)13-20-14-28-33(40-20)34-29(37(28)19-9-2-1-3-10-19)17-30(41-34)22-12-6-8-18-7-4-5-11-21(18)22;34-29-22-13-18-7-4-5-8-19(18)14-23(22)30(35)24(29)15-21-16-25-31(37-21)32-26(33(25)20-9-2-1-3-10-20)17-28(38-32)27-11-6-12-36-27;1-39-20-10-6-5-9-16(20)21-13-19-31(41-21)30-18(36(19)14-7-3-2-4-8-14)12-15(40-30)11-17-28(37)22-23(29(17)38)25(33)27(35)26(34)24(22)32/h4-17H,1-3H3;7-10,12-18H,5-6,11H2,1-4H3;1-17H;1-17H;2-13H,1H3
InChIKeyFMLUOJQHQHUWRS-UHFFFAOYSA-N
MW2975.14 g/mol
LogP49.09
Rot. Bonds18

About 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione

2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione (PubChem CID 158076768) has the molecular formula C169H101Cl6N5O13S11 and a molecular weight of 2975.14 g/mol. Its IUPAC name is 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione.

Molecular Properties

Compound Name2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
PubChem CID158076768
Molecular FormulaC169H101Cl6N5O13S11
Molecular Weight2975.14 g/mol
Exact Mass2969.25
IUPAC Name2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione
SMILESCCCCn1c2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2c2sc(-c3c(C)cc(C)cc3C)cc21.COc1ccccc1-c1cc2c(s1)c1sc(C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc1n2-c1ccccc1.Cc1cc(C)c(-n2c3cc(C=C4C(=O)c5ccccc5C4=O)sc3c3sc(C=C4C(=O)c5ccccc5C4=O)cc32)c(C)c1.O=C1C(=Cc2cc3c(s2)c2sc(-c4cccc5ccccc45)cc2n3-c2ccccc2)C(=O)c2cc(Cl)c(Cl)cc21.O=C1C(=Cc2cc3c(s2)c2sc(-c4cccs4)cc2n3-c2ccccc2)C(=O)c2cc3ccccc3cc21
InChIInChI=1S/C37H23NO4S2.C35H29NO2S2.C34H17Cl2NO2S2.C32H17NO2S3.C31H15Cl4NO3S2/c1-18-12-19(2)31(20(3)13-18)38-29-16-21(14-27-32(39)23-8-4-5-9-24(23)33(27)40)43-36(29)37-30(38)17-22(44-37)15-28-34(41)25-10-6-7-11-26(25)35(28)42;1-5-6-11-36-28-17-24(16-27-32(37)25-14-22-9-7-8-10-23(22)15-26(25)33(27)38)39-34(28)35-29(36)18-30(40-35)31-20(3)12-19(2)13-21(31)4;35-26-15-23-24(16-27(26)36)32(39)25(31(23)38)13-20-14-28-33(40-20)34-29(37(28)19-9-2-1-3-10-19)17-30(41-34)22-12-6-8-18-7-4-5-11-21(18)22;34-29-22-13-18-7-4-5-8-19(18)14-23(22)30(35)24(29)15-21-16-25-31(37-21)32-26(33(25)20-9-2-1-3-10-20)17-28(38-32)27-11-6-12-36-27;1-39-20-10-6-5-9-16(20)21-13-19-31(41-21)30-18(36(19)14-7-3-2-4-8-14)12-15(40-30)11-17-28(37)22-23(29(17)38)25(33)27(35)26(34)24(22)32/h4-17H,1-3H3;7-10,12-18H,5-6,11H2,1-4H3;1-17H;1-17H;2-13H,1H3
InChIKeyFMLUOJQHQHUWRS-UHFFFAOYSA-N
XLogP49.09
TPSA238.72 Ų
H-Bond Donors
H-Bond Acceptors29
Rotatable Bonds18
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002975.14
LogP ≤ 549.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-(4-Tert-butylphenyl)-4-methylthieno[3,2-b]pyrrol-5-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[[4-(3,5-ditert-butylphenyl)-2-(4-methylphenyl)thieno[3,2-b]pyrrol-5-yl]methylidene]indene-1,3-dione;2-[(2,4-diphenylthieno[3,2-b]pyrrol-5-yl)methylidene]-4,5,6,7-tetrafluoroindene-1,3-dione;2-[(4-ethyl-2-thiophen-2-ylfuro[3,2-b]pyrrol-5-yl)methylidene]-5,6-difluoroindene-1,3-dione;2-[(1-methyl-5-phenylindol-2-yl)methylidene]indene-1,3-dione
CID 158776045

Frequently Asked Questions

What is the IUPAC name of 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione?
The IUPAC name of 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione (CID 158076768) is 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione.
What is the SMILES notation for 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione?
The canonical SMILES for 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione is CCCCn1c2cc(C=C3C(=O)c4cc5ccccc5cc4C3=O)sc2c2sc(-c3c(C)cc(C)cc3C)cc21.COc1ccccc1-c1cc2c(s1)c1sc(C=C3C(=O)c4c(Cl)c(Cl)c(Cl)c(Cl)c4C3=O)cc1n2-c1ccccc1.Cc1cc(C)c(-n2c3cc(C=C4C(=O)c5ccccc5C4=O)sc3c3sc(C=C4C(=O)c5ccccc5C4=O)cc32)c(C)c1.O=C1C(=Cc2cc3c(s2)c2sc(-c4cccc5ccccc45)cc2n3-c2ccccc2)C(=O)c2cc(Cl)c(Cl)cc21.O=C1C(=Cc2cc3c(s2)c2sc(-c4cccs4)cc2n3-c2ccccc2)C(=O)c2cc3ccccc3cc21.
What is the InChIKey of 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione?
The InChIKey is FMLUOJQHQHUWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23NO4S2.C35H29NO2S2.C34H17Cl2NO2S2.C32H17NO2S3.C31H15Cl4NO3S2/c1-18-12-19(2)31(20(3)13-18)38-29-16-21(14-27-32(39)23-8-4-5-9-24(23)33(27)40)43-36(29)37-30(38)17-22(44-37)15-28-34(41)25-10-6-7-11-26(25)35(28)42;1-5-6-11-36-28-17-24(16-27-32(37)25-14-22-9-7-8-10-23(22)15-26(25)33(27)38)39-34(28)35-29(36)18-30(40-35)31-20(3)12-19(2)13-21(31)4;35-26-15-23-24(16-27(26)36)32(39)25(31(23)38)13-20-14-28-33(40-20)34-29(37(28)19-9-2-1-3-10-19)17-30(41-34)22-12-6-8-18-7-4-5-11-21(18)22;34-29-22-13-18-7-4-5-8-19(18)14-23(22)30(35)24(29)15-21-16-25-31(37-21)32-26(33(25)20-9-2-1-3-10-20)17-28(38-32)27-11-6-12-36-27;1-39-20-10-6-5-9-16(20)21-13-19-31(41-21)30-18(36(19)14-7-3-2-4-8-14)12-15(40-30)11-17-28(37)22-23(29(17)38)25(33)27(35)26(34)24(22)32/h4-17H,1-3H3;7-10,12-18H,5-6,11H2,1-4H3;1-17H;1-17H;2-13H,1H3.
What are the key properties of 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione?
2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione has a molecular weight of 2975.14 g/mol, XLogP of 49.09, 18 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-butyl-10-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;5,6-dichloro-2-[(10-naphthalen-1-yl-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]indene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]-7-(2,4,6-trimethylphenyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione;2-[(7-phenyl-10-thiophen-2-yl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl)methylidene]cyclopenta[b]naphthalene-1,3-dione;4,5,6,7-tetrachloro-2-[[10-(2-methoxyphenyl)-7-phenyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]indene-1,3-dione is sourced from PubChem (CID 158076768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).