5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C199H202F6N10O10S5 — CID 158441077

IUPAC5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1c1nc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)sc21.CC(C)(C)c1ccc2c(c1)c1ccccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21.Cc1c(-c2nc3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.Cc1c(-c2nc3c4ccc(C(C)(C)C)cc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.Cc1c(-c2nc3c4ccccc4c4c(C(C)(C)C)cccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C43H48N2O2S.2C39H37F3N2O2S.2C39H40N2O2S/c1-23-28-22-31-35-33(43(10,11)17-19-45(35)18-16-42(31,8)9)36(28)47-39(46)32(23)38-44-34-26-14-12-24(40(2,3)4)20-29(26)30-21-25(41(5,6)7)13-15-27(30)37(34)48-38;1-36(2,3)20-12-13-22-24(18-20)21-10-8-9-11-23(21)33-30(22)43-34(47-33)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5;1-36(2,3)20-12-13-23-24(18-20)21-10-8-9-11-22(21)30-33(23)47-34(43-30)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5;1-21-25-20-27-32-30(39(7,8)17-19-41(32)18-16-38(27,5)6)33(25)43-36(42)28(21)35-40-31-23-13-10-9-12-22(23)29-24(34(31)44-35)14-11-15-26(29)37(2,3)4;1-21-26-20-28-32-30(39(7,8)16-18-41(32)17-15-38(28,5)6)33(26)43-36(42)29(21)35-40-31-24-14-13-22(37(2,3)4)19-27(24)23-11-9-10-12-25(23)34(31)44-35/h12-15,20-22H,16-19H2,1-11H3;2*8-13,18-19H,14-17H2,1-7H3;9-15,20H,16-19H2,1-8H3;9-14,19-20H,15-18H2,1-8H3
InChIKeyHCUWYCZMRLBRFH-UHFFFAOYSA-N
MW3168.19 g/mol
LogP53.47
Rot. Bonds5

About 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 158441077) has the molecular formula C199H202F6N10O10S5 and a molecular weight of 3168.19 g/mol. Its IUPAC name is 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID158441077
Molecular FormulaC199H202F6N10O10S5
Molecular Weight3168.19 g/mol
Exact Mass3165.41
IUPAC Name5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1c1nc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)sc21.CC(C)(C)c1ccc2c(c1)c1ccccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21.Cc1c(-c2nc3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.Cc1c(-c2nc3c4ccc(C(C)(C)C)cc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.Cc1c(-c2nc3c4ccccc4c4c(C(C)(C)C)cccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C43H48N2O2S.2C39H37F3N2O2S.2C39H40N2O2S/c1-23-28-22-31-35-33(43(10,11)17-19-45(35)18-16-42(31,8)9)36(28)47-39(46)32(23)38-44-34-26-14-12-24(40(2,3)4)20-29(26)30-21-25(41(5,6)7)13-15-27(30)37(34)48-38;1-36(2,3)20-12-13-22-24(18-20)21-10-8-9-11-23(21)33-30(22)43-34(47-33)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5;1-36(2,3)20-12-13-23-24(18-20)21-10-8-9-11-22(21)30-33(23)47-34(43-30)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5;1-21-25-20-27-32-30(39(7,8)17-19-41(32)18-16-38(27,5)6)33(25)43-36(42)28(21)35-40-31-23-13-10-9-12-22(23)29-24(34(31)44-35)14-11-15-26(29)37(2,3)4;1-21-26-20-28-32-30(39(7,8)16-18-41(32)17-15-38(28,5)6)33(26)43-36(42)29(21)35-40-31-24-14-13-22(37(2,3)4)19-27(24)23-11-9-10-12-25(23)34(31)44-35/h12-15,20-22H,16-19H2,1-11H3;2*8-13,18-19H,14-17H2,1-7H3;9-15,20H,16-19H2,1-8H3;9-14,19-20H,15-18H2,1-8H3
InChIKeyHCUWYCZMRLBRFH-UHFFFAOYSA-N
XLogP53.47
TPSA231.70 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds5
Heavy Atoms230
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003168.19
LogP ≤ 553.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 158441077) is 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)(C)c1ccc2c(c1)c1ccccc1c1nc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)sc21.CC(C)(C)c1ccc2c(c1)c1ccccc1c1sc(-c3c(C(F)(F)F)c4cc5c6c(c4oc3=O)C(C)(C)CCN6CCC5(C)C)nc21.Cc1c(-c2nc3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.Cc1c(-c2nc3c4ccc(C(C)(C)C)cc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.Cc1c(-c2nc3c4ccccc4c4c(C(C)(C)C)cccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is HCUWYCZMRLBRFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H48N2O2S.2C39H37F3N2O2S.2C39H40N2O2S/c1-23-28-22-31-35-33(43(10,11)17-19-45(35)18-16-42(31,8)9)36(28)47-39(46)32(23)38-44-34-26-14-12-24(40(2,3)4)20-29(26)30-21-25(41(5,6)7)13-15-27(30)37(34)48-38;1-36(2,3)20-12-13-22-24(18-20)21-10-8-9-11-23(21)33-30(22)43-34(47-33)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5;1-36(2,3)20-12-13-23-24(18-20)21-10-8-9-11-22(21)30-33(23)47-34(43-30)27-28(39(40,41)42)25-19-26-31-29(32(25)46-35(27)45)38(6,7)15-17-44(31)16-14-37(26,4)5;1-21-25-20-27-32-30(39(7,8)17-19-41(32)18-16-38(27,5)6)33(25)43-36(42)28(21)35-40-31-23-13-10-9-12-22(23)29-24(34(31)44-35)14-11-15-26(29)37(2,3)4;1-21-26-20-28-32-30(39(7,8)16-18-41(32)17-15-38(28,5)6)33(26)43-36(42)29(21)35-40-31-24-14-13-22(37(2,3)4)19-27(24)23-11-9-10-12-25(23)34(31)44-35/h12-15,20-22H,16-19H2,1-11H3;2*8-13,18-19H,14-17H2,1-7H3;9-15,20H,16-19H2,1-8H3;9-14,19-20H,15-18H2,1-8H3.
What are the key properties of 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 3168.19 g/mol, XLogP of 53.47, 5 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(8-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(9-tert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-10,10,16,16-tetramethyl-6-(trifluoromethyl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;5-(6,9-ditert-butylphenanthro[9,10-d][1,3]thiazol-2-yl)-6,10,10,16,16-pentamethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 158441077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).