3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine

C226H133N25OS6 — CID 159140645

IUPAC3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5oc6ccccc6n54)c32)c1.c1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5sc6ccccc6n54)c32)c1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6ccccc6n45)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6cnccc6n45)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6ncccc6n45)c32)cc1
InChIInChI=1S/C48H29N5S.2C47H28N6S.C42H24N4OS.C42H24N4S2/c1-2-14-30(15-3-1)51-38-21-9-7-18-33(38)36-26-27-42-45(46(36)51)50-48-52(40-23-11-12-24-41(40)53(42)48)39-22-10-6-17-32(39)31-16-4-5-20-35(31)44-47-37(28-29-49-44)34-19-8-13-25-43(34)54-47;1-2-13-29(14-3-1)51-37-20-9-7-17-32(37)35-24-25-39-43(44(35)51)50-47-52(39)40-22-12-27-49-46(40)53(47)38-21-10-6-16-31(38)30-15-4-5-19-34(30)42-45-36(26-28-48-42)33-18-8-11-23-41(33)54-45;1-2-12-29(13-3-1)51-37-19-9-7-16-32(37)35-22-23-40-44(45(35)51)50-47-52(41-28-48-26-25-39(41)53(40)47)38-20-10-6-15-31(38)30-14-4-5-18-34(30)43-46-36(24-27-49-43)33-17-8-11-21-42(33)54-46;1-2-15-29(38-41-31(23-24-43-38)28-14-5-10-20-37(28)48-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-9-19-36(34)47-42;1-2-15-29(38-41-31(23-24-43-38)28-14-5-9-19-36(28)47-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-10-20-37(34)48-42/h1-29H;2*1-28H;2*1-24H
InChIKeyKIAWKNYCNQZMIQ-UHFFFAOYSA-N
MW3407.13 g/mol
LogP59.99
Rot. Bonds18

About 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine

3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine (PubChem CID 159140645) has the molecular formula C226H133N25OS6 and a molecular weight of 3407.13 g/mol. Its IUPAC name is 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine.

Molecular Properties

Compound Name3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
PubChem CID159140645
Molecular FormulaC226H133N25OS6
Molecular Weight3407.13 g/mol
Exact Mass3403.94
IUPAC Name3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine
SMILESc1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5oc6ccccc6n54)c32)c1.c1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5sc6ccccc6n54)c32)c1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6ccccc6n45)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6cnccc6n45)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6ncccc6n45)c32)cc1
InChIInChI=1S/C48H29N5S.2C47H28N6S.C42H24N4OS.C42H24N4S2/c1-2-14-30(15-3-1)51-38-21-9-7-18-33(38)36-26-27-42-45(46(36)51)50-48-52(40-23-11-12-24-41(40)53(42)48)39-22-10-6-17-32(39)31-16-4-5-20-35(31)44-47-37(28-29-49-44)34-19-8-13-25-43(34)54-47;1-2-13-29(14-3-1)51-37-20-9-7-17-32(37)35-24-25-39-43(44(35)51)50-47-52(39)40-22-12-27-49-46(40)53(47)38-21-10-6-16-31(38)30-15-4-5-19-34(30)42-45-36(26-28-48-42)33-18-8-11-23-41(33)54-45;1-2-12-29(13-3-1)51-37-19-9-7-16-32(37)35-22-23-40-44(45(35)51)50-47-52(41-28-48-26-25-39(41)53(40)47)38-20-10-6-15-31(38)30-14-4-5-18-34(30)43-46-36(24-27-49-43)33-17-8-11-21-42(33)54-46;1-2-15-29(38-41-31(23-24-43-38)28-14-5-10-20-37(28)48-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-9-19-36(34)47-42;1-2-15-29(38-41-31(23-24-43-38)28-14-5-9-19-36(28)47-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-10-20-37(34)48-42/h1-29H;2*1-28H;2*1-24H
InChIKeyKIAWKNYCNQZMIQ-UHFFFAOYSA-N
XLogP59.99
TPSA229.31 Ų
H-Bond Donors
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms258
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003407.13
LogP ≤ 559.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1032

Analyze 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
The IUPAC name of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine (CID 159140645) is 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine.
What is the SMILES notation for 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
The canonical SMILES for 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine is c1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5oc6ccccc6n54)c32)c1.c1ccc(-c2nccc3c2sc2ccccc23)c(-c2ccccc2-n2c3ccccc3c3ccc4c(nc5sc6ccccc6n54)c32)c1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6ccccc6n45)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6cnccc6n45)c32)cc1.c1ccc(-n2c3ccccc3c3ccc4c(nc5n(-c6ccccc6-c6ccccc6-c6nccc7c6sc6ccccc67)c6ncccc6n45)c32)cc1.
What is the InChIKey of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
The InChIKey is KIAWKNYCNQZMIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H29N5S.2C47H28N6S.C42H24N4OS.C42H24N4S2/c1-2-14-30(15-3-1)51-38-21-9-7-18-33(38)36-26-27-42-45(46(36)51)50-48-52(40-23-11-12-24-41(40)53(42)48)39-22-10-6-17-32(39)31-16-4-5-20-35(31)44-47-37(28-29-49-44)34-19-8-13-25-43(34)54-47;1-2-13-29(14-3-1)51-37-20-9-7-17-32(37)35-24-25-39-43(44(35)51)50-47-52(39)40-22-12-27-49-46(40)53(47)38-21-10-6-16-31(38)30-15-4-5-19-34(30)42-45-36(26-28-48-42)33-18-8-11-23-41(33)54-45;1-2-12-29(13-3-1)51-37-19-9-7-16-32(37)35-22-23-40-44(45(35)51)50-47-52(41-28-48-26-25-39(41)53(40)47)38-20-10-6-15-31(38)30-14-4-5-18-34(30)43-46-36(24-27-49-43)33-17-8-11-21-42(33)54-46;1-2-15-29(38-41-31(23-24-43-38)28-14-5-10-20-37(28)48-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-9-19-36(34)47-42;1-2-15-29(38-41-31(23-24-43-38)28-14-5-9-19-36(28)47-41)25(11-1)26-12-3-6-16-32(26)45-33-17-7-4-13-27(33)30-21-22-35-39(40(30)45)44-42-46(35)34-18-8-10-20-37(34)48-42/h1-29H;2*1-28H;2*1-24H.
What are the key properties of 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine?
3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine has a molecular weight of 3407.13 g/mol, XLogP of 59.99, 18 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-oxa-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;3-[2-[2-([1]benzothiolo[2,3-c]pyridin-1-yl)phenyl]phenyl]-21-thia-3,14,23-triazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaene;1-[2-[2-(3-phenyl-3,14,18,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,19,21,23-pentazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15(20),16,18,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine;1-[2-[2-(3-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,22-decaen-21-yl)phenyl]phenyl]-[1]benzothiolo[2,3-c]pyridine is sourced from PubChem (CID 159140645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).