6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole

C70H40N6S2 — CID 130369530

IUPAC6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole
SMILESc1ccc(-n2c3ccc(-c4cccc5c4ccc4c5c5ccc6c7ccccc7n(-c7ccccc7)c6c5n4-c4ccc5ncsc5c4)cc3c3c4ccccc4c4c(c5ccccc5n4-c4ccc5ncsc5c4)c32)cc1
InChIInChI=1S/C70H40N6S2/c1-3-14-42(15-4-1)73-58-24-11-9-18-48(58)52-29-30-54-64-49-23-13-22-46(47(49)31-35-61(64)76(69(54)68(52)73)45-28-33-57-63(38-45)78-40-72-57)41-26-34-60-55(36-41)65-50-19-7-8-20-51(50)67-66(70(65)74(60)43-16-5-2-6-17-43)53-21-10-12-25-59(53)75(67)44-27-32-56-62(37-44)77-39-71-56/h1-40H
InChIKeyZCLZGNYFTVZRJO-UHFFFAOYSA-N
MW1029.27 g/mol
LogP19.27
Rot. Bonds5

About 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole

6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole (PubChem CID 130369530) has the molecular formula C70H40N6S2 and a molecular weight of 1029.27 g/mol. Its IUPAC name is 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole.

Molecular Properties

Compound Name6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole
PubChem CID130369530
Molecular FormulaC70H40N6S2
Molecular Weight1029.27 g/mol
Exact Mass1028.28
IUPAC Name6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole
SMILESc1ccc(-n2c3ccc(-c4cccc5c4ccc4c5c5ccc6c7ccccc7n(-c7ccccc7)c6c5n4-c4ccc5ncsc5c4)cc3c3c4ccccc4c4c(c5ccccc5n4-c4ccc5ncsc5c4)c32)cc1
InChIInChI=1S/C70H40N6S2/c1-3-14-42(15-4-1)73-58-24-11-9-18-48(58)52-29-30-54-64-49-23-13-22-46(47(49)31-35-61(64)76(69(54)68(52)73)45-28-33-57-63(38-45)78-40-72-57)41-26-34-60-55(36-41)65-50-19-7-8-20-51(50)67-66(70(65)74(60)43-16-5-2-6-17-43)53-21-10-12-25-59(53)75(67)44-27-32-56-62(37-44)77-39-71-56/h1-40H
InChIKeyZCLZGNYFTVZRJO-UHFFFAOYSA-N
XLogP19.27
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001029.27
LogP ≤ 519.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole with MolForge

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Related Compounds

6-(3-phenyl-3,16-diazahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaen-16-yl)-1,3-benzothiazole
CID 122465253
5-[4-[4-[12-(3-carbazol-9-ylphenyl)indolo[2,3-a]carbazol-11-yl]phenyl]phenyl]-12-phenylindolo[3,2-c]carbazole
CID 88917457
9-phenyl-20-(12-phenyl-15-thia-12-azahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-7-yl)-7-(24-phenyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaen-7-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3(8),4,6,11,13,15,18(23),19,21-undecaene
CID 130369659
1-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;2-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;4-[9-(4-carbazol-9-ylphenyl)carbazol-3-yl]-9-phenylcarbazole
CID 159875127
5-phenyl-12-[3-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]indolo[3,2-c]carbazole
CID 134168773
15-(2,3-diphenylquinoxalin-6-yl)-12-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 154952670
5-(1,3-benzothiazol-6-yl)-[1]benzothiolo[3,2-c]carbazole
CID 118503078
5-(3-phenylphenyl)-12-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 126656172
12-[3-(4-carbazol-9-ylphenyl)phenyl]-5-(4-phenylphenyl)indolo[3,2-c]carbazole
CID 134168746
12-(3-phenylphenyl)-5-[4-(4-phenylphenyl)phenyl]indolo[3,2-c]carbazole
CID 122598833
14-[4-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-3-phenyl-3,15-diazapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
CID 129123341
15-phenyl-12-quinoxalin-6-yl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3,5,7,9,14(22),16,18,20,23-undecaene
CID 154952669

Frequently Asked Questions

What is the IUPAC name of 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole?
The IUPAC name of 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole (CID 130369530) is 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole.
What is the SMILES notation for 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole?
The canonical SMILES for 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole is c1ccc(-n2c3ccc(-c4cccc5c4ccc4c5c5ccc6c7ccccc7n(-c7ccccc7)c6c5n4-c4ccc5ncsc5c4)cc3c3c4ccccc4c4c(c5ccccc5n4-c4ccc5ncsc5c4)c32)cc1.
What is the InChIKey of 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole?
The InChIKey is ZCLZGNYFTVZRJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H40N6S2/c1-3-14-42(15-4-1)73-58-24-11-9-18-48(58)52-29-30-54-64-49-23-13-22-46(47(49)31-35-61(64)76(69(54)68(52)73)45-28-33-57-63(38-45)78-40-72-57)41-26-34-60-55(36-41)65-50-19-7-8-20-51(50)67-66(70(65)74(60)43-16-5-2-6-17-43)53-21-10-12-25-59(53)75(67)44-27-32-56-62(37-44)77-39-71-56/h1-40H.
What are the key properties of 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole?
6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole has a molecular weight of 1029.27 g/mol, XLogP of 19.27, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[9-(1,3-benzothiazol-6-yl)-24-phenyl-9,24-diazahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18(23),19,21-undecaen-20-yl]-15-phenyl-12,15-diazahexacyclo[11.11.0.02,11.03,8.014,22.016,21]tetracosa-1(13),2(11),3(8),4,6,9,14(22),16,18,20,23-undecaen-12-yl]-1,3-benzothiazole is sourced from PubChem (CID 130369530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).