2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole

C234H180F6N14O6S14 — CID 159683662

IUPAC2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole
SMILESCc1c(-c2nc3cccc(-c4ccccc4)c3o2)ccc2cc3c(C)c(-c4nc5cccc(-c6ccccc6)c5o4)ccc3cc12.Cc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc12.Cc1cc(C)c2oc(-c3ccc4cc5cc(-c6nc7cc(C)cc(C)c7s6)ccc5cc4c3)nc2c1.Cc1cc2nc(-c3ccc4c(C(C)(C)C)c5cc(-c6nc7cc(C)c(C)cc7s6)ccc5c(C(C)(C)C)c4c3)oc2cc1C.Cc1cc2nc(-c3sc4c(C(C)(C)C)c(-c5nc6cc(C)c(C)cc6s5)sc4c3C(C)(C)C)sc2cc1C.Cc1ccc2nc(-c3sc4c(C)c(-c5nc6ccc(C)cc6s5)sc4c3C)sc2c1.c1ccc(-c2ccc3nc(-c4cc5sc(-c6nc7ccc(-c8ccccc8)cc7s6)cc5s4)sc3c2)cc1
InChIInChI=1S/C42H28N2O2.C40H40N2OS.C32H18F6N2O2.C32H24N2OS.C32H18N2S4.C32H34N2S4.C24H18N2S4/c1-25-31(41-43-37-17-9-15-33(39(37)45-41)27-11-5-3-6-12-27)21-19-29-24-36-26(2)32(22-20-30(36)23-35(25)29)42-44-38-18-10-16-34(40(38)46-42)28-13-7-4-8-14-28;1-21-15-31-33(17-23(21)3)43-37(41-31)25-11-13-27-29(19-25)35(39(5,6)7)28-14-12-26(20-30(28)36(27)40(8,9)10)38-42-32-16-22(2)24(4)18-34(32)44-38;1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29;1-17-9-19(3)29-27(11-17)33-31(35-29)23-7-5-21-14-26-16-24(8-6-22(26)13-25(21)15-23)32-34-28-12-18(2)10-20(4)30(28)36-32;1-3-7-19(8-4-1)21-11-13-23-25(15-21)37-31(33-23)29-17-27-28(35-29)18-30(36-27)32-34-24-14-12-22(16-26(24)38-32)20-9-5-2-6-10-20;1-15-11-19-21(13-17(15)3)35-29(33-19)27-23(31(5,6)7)25-26(37-27)24(32(8,9)10)28(38-25)30-34-20-12-16(2)18(4)14-22(20)36-30;1-11-5-7-15-17(9-11)27-23(25-15)21-13(3)19-20(29-21)14(4)22(30-19)24-26-16-8-6-12(2)10-18(16)28-24/h3-24H,1-2H3;11-20H,1-10H3;3-14H,1-2H3;5-16H,1-4H3;1-18H;11-14H,1-10H3;5-10H,1-4H3
InChIKeyMVNBWVZPBZBTBV-UHFFFAOYSA-N
MW3847.03 g/mol
LogP73.99
Rot. Bonds18

About 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole

2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole (PubChem CID 159683662) has the molecular formula C234H180F6N14O6S14 and a molecular weight of 3847.03 g/mol. Its IUPAC name is 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole
PubChem CID159683662
Molecular FormulaC234H180F6N14O6S14
Molecular Weight3847.03 g/mol
Exact Mass3843.02
IUPAC Name2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole
SMILESCc1c(-c2nc3cccc(-c4ccccc4)c3o2)ccc2cc3c(C)c(-c4nc5cccc(-c6ccccc6)c5o4)ccc3cc12.Cc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc12.Cc1cc(C)c2oc(-c3ccc4cc5cc(-c6nc7cc(C)cc(C)c7s6)ccc5cc4c3)nc2c1.Cc1cc2nc(-c3ccc4c(C(C)(C)C)c5cc(-c6nc7cc(C)c(C)cc7s6)ccc5c(C(C)(C)C)c4c3)oc2cc1C.Cc1cc2nc(-c3sc4c(C(C)(C)C)c(-c5nc6cc(C)c(C)cc6s5)sc4c3C(C)(C)C)sc2cc1C.Cc1ccc2nc(-c3sc4c(C)c(-c5nc6ccc(C)cc6s5)sc4c3C)sc2c1.c1ccc(-c2ccc3nc(-c4cc5sc(-c6nc7ccc(-c8ccccc8)cc7s6)cc5s4)sc3c2)cc1
InChIInChI=1S/C42H28N2O2.C40H40N2OS.C32H18F6N2O2.C32H24N2OS.C32H18N2S4.C32H34N2S4.C24H18N2S4/c1-25-31(41-43-37-17-9-15-33(39(37)45-41)27-11-5-3-6-12-27)21-19-29-24-36-26(2)32(22-20-30(36)23-35(25)29)42-44-38-18-10-16-34(40(38)46-42)28-13-7-4-8-14-28;1-21-15-31-33(17-23(21)3)43-37(41-31)25-11-13-27-29(19-25)35(39(5,6)7)28-14-12-26(20-30(28)36(27)40(8,9)10)38-42-32-16-22(2)24(4)18-34(32)44-38;1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29;1-17-9-19(3)29-27(11-17)33-31(35-29)23-7-5-21-14-26-16-24(8-6-22(26)13-25(21)15-23)32-34-28-12-18(2)10-20(4)30(28)36-32;1-3-7-19(8-4-1)21-11-13-23-25(15-21)37-31(33-23)29-17-27-28(35-29)18-30(36-27)32-34-24-14-12-22(16-26(24)38-32)20-9-5-2-6-10-20;1-15-11-19-21(13-17(15)3)35-29(33-19)27-23(31(5,6)7)25-26(37-27)24(32(8,9)10)28(38-25)30-34-20-12-16(2)18(4)14-22(20)36-30;1-11-5-7-15-17(9-11)27-23(25-15)21-13(3)19-20(29-21)14(4)22(30-19)24-26-16-8-6-12(2)10-18(16)28-24/h3-24H,1-2H3;11-20H,1-10H3;3-14H,1-2H3;5-16H,1-4H3;1-18H;11-14H,1-10H3;5-10H,1-4H3
InChIKeyMVNBWVZPBZBTBV-UHFFFAOYSA-N
XLogP73.99
TPSA259.30 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds18
Heavy Atoms274
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003847.03
LogP ≤ 573.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole?
The IUPAC name of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole (CID 159683662) is 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole.
What is the SMILES notation for 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole?
The canonical SMILES for 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole is Cc1c(-c2nc3cccc(-c4ccccc4)c3o2)ccc2cc3c(C)c(-c4nc5cccc(-c6ccccc6)c5o4)ccc3cc12.Cc1c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc2c(C)c2ccc(-c3nc4ccc(C(F)(F)F)cc4o3)cc12.Cc1cc(C)c2oc(-c3ccc4cc5cc(-c6nc7cc(C)cc(C)c7s6)ccc5cc4c3)nc2c1.Cc1cc2nc(-c3ccc4c(C(C)(C)C)c5cc(-c6nc7cc(C)c(C)cc7s6)ccc5c(C(C)(C)C)c4c3)oc2cc1C.Cc1cc2nc(-c3sc4c(C(C)(C)C)c(-c5nc6cc(C)c(C)cc6s5)sc4c3C(C)(C)C)sc2cc1C.Cc1ccc2nc(-c3sc4c(C)c(-c5nc6ccc(C)cc6s5)sc4c3C)sc2c1.c1ccc(-c2ccc3nc(-c4cc5sc(-c6nc7ccc(-c8ccccc8)cc7s6)cc5s4)sc3c2)cc1.
What is the InChIKey of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole?
The InChIKey is MVNBWVZPBZBTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28N2O2.C40H40N2OS.C32H18F6N2O2.C32H24N2OS.C32H18N2S4.C32H34N2S4.C24H18N2S4/c1-25-31(41-43-37-17-9-15-33(39(37)45-41)27-11-5-3-6-12-27)21-19-29-24-36-26(2)32(22-20-30(36)23-35(25)29)42-44-38-18-10-16-34(40(38)46-42)28-13-7-4-8-14-28;1-21-15-31-33(17-23(21)3)43-37(41-31)25-11-13-27-29(19-25)35(39(5,6)7)28-14-12-26(20-30(28)36(27)40(8,9)10)38-42-32-16-22(2)24(4)18-34(32)44-38;1-15-21-7-3-18(30-40-26-10-6-20(32(36,37)38)14-28(26)42-30)12-24(21)16(2)22-8-4-17(11-23(15)22)29-39-25-9-5-19(31(33,34)35)13-27(25)41-29;1-17-9-19(3)29-27(11-17)33-31(35-29)23-7-5-21-14-26-16-24(8-6-22(26)13-25(21)15-23)32-34-28-12-18(2)10-20(4)30(28)36-32;1-3-7-19(8-4-1)21-11-13-23-25(15-21)37-31(33-23)29-17-27-28(35-29)18-30(36-27)32-34-24-14-12-22(16-26(24)38-32)20-9-5-2-6-10-20;1-15-11-19-21(13-17(15)3)35-29(33-19)27-23(31(5,6)7)25-26(37-27)24(32(8,9)10)28(38-25)30-34-20-12-16(2)18(4)14-22(20)36-30;1-11-5-7-15-17(9-11)27-23(25-15)21-13(3)19-20(29-21)14(4)22(30-19)24-26-16-8-6-12(2)10-18(16)28-24/h3-24H,1-2H3;11-20H,1-10H3;3-14H,1-2H3;5-16H,1-4H3;1-18H;11-14H,1-10H3;5-10H,1-4H3.
What are the key properties of 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole?
2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole has a molecular weight of 3847.03 g/mol, XLogP of 73.99, 18 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-ditert-butyl-6-(5,6-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,6-dimethyl-1,3-benzoxazole;2-[3,6-ditert-butyl-5-(5,6-dimethyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-5,6-dimethyl-1,3-benzothiazole;2-[6-(5,7-dimethyl-1,3-benzothiazol-2-yl)anthracen-2-yl]-5,7-dimethyl-1,3-benzoxazole;2-[3,6-dimethyl-5-(6-methyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-6-methyl-1,3-benzothiazole;2-[1,5-dimethyl-6-(7-phenyl-1,3-benzoxazol-2-yl)anthracen-2-yl]-7-phenyl-1,3-benzoxazole;2-[9,10-dimethyl-6-[6-(trifluoromethyl)-1,3-benzoxazol-2-yl]anthracen-2-yl]-6-(trifluoromethyl)-1,3-benzoxazole;6-phenyl-2-[5-(6-phenyl-1,3-benzothiazol-2-yl)thieno[3,2-b]thiophen-2-yl]-1,3-benzothiazole is sourced from PubChem (CID 159683662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).