4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

C202H124N16OS7 — CID 157065891

IUPAC4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCOc1ccc(-c2cc3c4cc(-c5ccc(C)cc5)c5cnccc5c4sc3c3ccncc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7cnccc7c6sc5c5ccncc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6cnccc6c5sc4c4ccncc34)cc2)cc1.c1ccc2c(-c3cc4c5cc(-c6csc7ccccc67)c6cnccc6c5sc4c4ccncc34)csc2c1.c1cncc(-c2cc3c4cc(-c5cccnc5)c5cnccc5c4sc3c3ccncc23)c1
InChIInChI=1S/C54H32N4S.C54H36N4S.C34H18N2S3.C32H22N2OS.C28H16N4S/c1-3-11-35(12-4-1)57-49-17-9-7-15-37(49)43-27-33(19-21-51(43)57)41-29-45-46-30-42(48-32-56-26-24-40(48)54(46)59-53(45)39-23-25-55-31-47(39)41)34-20-22-52-44(28-34)38-16-8-10-18-50(38)58(52)36-13-5-2-6-14-36;1-5-13-39(14-6-1)57(40-15-7-2-8-16-40)43-25-21-37(22-26-43)47-33-49-50-34-48(52-36-56-32-30-46(52)54(50)59-53(49)45-29-31-55-35-51(45)47)38-23-27-44(28-24-38)58(41-17-9-3-10-18-41)42-19-11-4-12-20-42;1-3-7-31-19(5-1)29(17-37-31)23-13-25-26-14-24(30-18-38-32-8-4-2-6-20(30)32)28-16-36-12-10-22(28)34(26)39-33(25)21-9-11-35-15-27(21)23;1-19-3-5-20(6-4-19)25-15-27-28-16-26(21-7-9-22(35-2)10-8-21)30-18-34-14-12-24(30)32(28)36-31(27)23-11-13-33-17-29(23)25;1-3-17(13-29-7-1)21-11-23-24-12-22(18-4-2-8-30-14-18)26-16-32-10-6-20(26)28(24)33-27(23)19-5-9-31-15-25(19)21/h1-32H;1-36H;1-18H;3-18H,1-2H3;1-16H
InChIKeyABWGHYXIVRCLIG-UHFFFAOYSA-N
MW3015.79 g/mol
LogP57.09
Rot. Bonds19

About 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene

4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (PubChem CID 157065891) has the molecular formula C202H124N16OS7 and a molecular weight of 3015.79 g/mol. Its IUPAC name is 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.

Molecular Properties

Compound Name4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
PubChem CID157065891
Molecular FormulaC202H124N16OS7
Molecular Weight3015.79 g/mol
Exact Mass3012.82
IUPAC Name4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene
SMILESCOc1ccc(-c2cc3c4cc(-c5ccc(C)cc5)c5cnccc5c4sc3c3ccncc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7cnccc7c6sc5c5ccncc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6cnccc6c5sc4c4ccncc34)cc2)cc1.c1ccc2c(-c3cc4c5cc(-c6csc7ccccc67)c6cnccc6c5sc4c4ccncc34)csc2c1.c1cncc(-c2cc3c4cc(-c5cccnc5)c5cnccc5c4sc3c3ccncc23)c1
InChIInChI=1S/C54H32N4S.C54H36N4S.C34H18N2S3.C32H22N2OS.C28H16N4S/c1-3-11-35(12-4-1)57-49-17-9-7-15-37(49)43-27-33(19-21-51(43)57)41-29-45-46-30-42(48-32-56-26-24-40(48)54(46)59-53(45)39-23-25-55-31-47(39)41)34-20-22-52-44(28-34)38-16-8-10-18-50(38)58(52)36-13-5-2-6-14-36;1-5-13-39(14-6-1)57(40-15-7-2-8-16-40)43-25-21-37(22-26-43)47-33-49-50-34-48(52-36-56-32-30-46(52)54(50)59-53(49)45-29-31-55-35-51(45)47)38-23-27-44(28-24-38)58(41-17-9-3-10-18-41)42-19-11-4-12-20-42;1-3-7-31-19(5-1)29(17-37-31)23-13-25-26-14-24(30-18-38-32-8-4-2-6-20(30)32)28-16-36-12-10-22(28)34(26)39-33(25)21-9-11-35-15-27(21)23;1-19-3-5-20(6-4-19)25-15-27-28-16-26(21-7-9-22(35-2)10-8-21)30-18-34-14-12-24(30)32(28)36-31(27)23-11-13-33-17-29(23)25;1-3-17(13-29-7-1)21-11-23-24-12-22(18-4-2-8-30-14-18)26-16-32-10-6-20(26)28(24)33-27(23)19-5-9-31-15-25(19)21/h1-32H;1-36H;1-18H;3-18H,1-2H3;1-16H
InChIKeyABWGHYXIVRCLIG-UHFFFAOYSA-N
XLogP57.09
TPSA180.25 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003015.79
LogP ≤ 557.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Analyze 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene with MolForge

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Related Compounds

2-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-(3-methylthieno[3,2-g]quinolin-2-yl)cyclopenten-1-yl]-3-methylthieno[3,2-g]quinoline
CID 91163099
10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;9-cyclopentyl-1-pyridin-2-yl-2H-carbazol-2-ide;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoselenasilin-2-id-1-yl)pyridine;2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-5-(3,5-dimethylphenyl)pyridine;5,10-dimethyl-1-pyridin-2-yl-2H-phenazin-2-ide;6,7-dimethyl-4-pyridin-2-yl-10-(trideuteriomethyl)-3H-phenoselenazin-3-ide;2-(9,9-dimethyl-2H-selenoxanthen-2-id-1-yl)pyridine;pentakis(iridium);2-[6-(5-methoxythiophen-3-yl)-3H-dibenzothiophen-3-id-4-yl]pyridine;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;2-[8-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine
CID 157104898
2-[3,3,4,4,5,5-Hexafluoro-2-[5-(4-methoxyphenyl)-3-methylthiophen-2-yl]cyclopenten-1-yl]-3-methyl-5-(4-phenylphenyl)thiophene;2-[3,3,4,4,5,5-hexafluoro-2-(3-methylbenzo[f][1]benzothiol-2-yl)cyclopenten-1-yl]-3-methylbenzo[f][1]benzothiole;2-[3,3,4,4,5,5-hexafluoro-2-(3-methylthieno[2,3-b]pyridin-2-yl)cyclopenten-1-yl]-3-methylthieno[2,3-b]pyridine;2-[3,3,4,4,5,5-hexafluoro-2-(3-methylthieno[3,2-g]quinolin-2-yl)cyclopenten-1-yl]-3-methylthieno[3,2-g]quinoline
CID 160115705
10-tert-butyl-1-pyridin-2-yl-2H-phenoselenazin-2-ide;2-(10,10-dimethyl-2H-benzo[b][1,4]benzoselenasilin-2-id-1-yl)pyridine;2-(9,9-dimethyl-2H-fluoren-2-id-1-yl)-5-(3,5-dimethylphenyl)pyridine;5,10-dimethyl-1-pyridin-2-yl-2H-phenazin-2-ide;2-(9,9-dimethyl-2H-selenoxanthen-2-id-1-yl)pyridine;tetrakis(iridium);2-[6-(5-methoxythiophen-3-yl)-3H-dibenzothiophen-3-id-4-yl]pyridine;9-methyl-1-pyridin-2-yl-2H-carbazol-2-ide;2-[8-(trifluoromethyl)-3H-dibenzothiophen-3-id-4-yl]pyridine
CID 161026889
2'-Naphthalen-2-yl-2-(7-spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-pyrido[1,2-c][1,3]benzothiazin-7-ium]-10-ylnaphthalen-2-yl)spiro[[1,3]benzothiazolo[3,2-c][1,3]benzothiazin-7-ium-6,6'-[1,3]benzothiazolo[3,2-c][1,3]benzoxazin-7-ium]
CID 90937452
9-[(3Z,5E)-7-methylidene-9-(2-pyridin-2-ylphenyl)-2H-1-benzoxonin-5-yl]-3-[8-(2-pyridin-2-ylphenyl)dibenzothiophen-2-yl]carbazole
CID 117860435
12-(4-Methoxyphenyl)-7-phenyl-23-thia-7-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,5,8,10,12,14,16(24),17,19,21-undecaene
CID 117878418
12-(4-Methoxyphenyl)-7-phenyl-22-thia-7-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,5,8,10,12,14,16,18,20,23-undecaene
CID 117878428
12-(4-Methoxyphenyl)-5-phenyl-22-thia-5-azahexacyclo[11.11.0.02,10.04,8.015,23.016,21]tetracosa-1,3,6,8,10,12,14,16,18,20,23-undecaene
CID 117878466
12-(4-Methoxyphenyl)-5-phenyl-23-thia-5-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1,3,6,8,10,12,14,16(24),17,19,21-undecaene
CID 117878479
12-(4-Methoxyphenyl)-5-phenyl-11-(3-pyridin-3-ylphenyl)-23-thia-5-azahexacyclo[11.11.0.02,10.04,8.016,24.017,22]tetracosa-1(13),2(10),3,6,8,11,14,16(24),17,19,21-undecaene
CID 117878485
5-[6-[3-([1]Benzothiolo[3,2-b]pyridin-6-yl)-5-(10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaen-12-yl)phenyl]-[1]benzothiolo[3,2-b]pyridin-3-yl]-12-[3-[7-[12-(4-carbazol-9-ylphenyl)-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4(9),5,7,11,14,16,18,20-decaen-6-yl]dibenzofuran-2-yl]-5-dibenzofuran-2-ylphenyl]-10-thia-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
CID 147375257

Frequently Asked Questions

What is the IUPAC name of 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The IUPAC name of 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene (CID 157065891) is 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene.
What is the SMILES notation for 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The canonical SMILES for 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is COc1ccc(-c2cc3c4cc(-c5ccc(C)cc5)c5cnccc5c4sc3c3ccncc23)cc1.c1ccc(-n2c3ccccc3c3cc(-c4cc5c6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)c7cnccc7c6sc5c5ccncc45)ccc32)cc1.c1ccc(N(c2ccccc2)c2ccc(-c3cc4c5cc(-c6ccc(N(c7ccccc7)c7ccccc7)cc6)c6cnccc6c5sc4c4ccncc34)cc2)cc1.c1ccc2c(-c3cc4c5cc(-c6csc7ccccc67)c6cnccc6c5sc4c4ccncc34)csc2c1.c1cncc(-c2cc3c4cc(-c5cccnc5)c5cnccc5c4sc3c3ccncc23)c1.
What is the InChIKey of 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
The InChIKey is ABWGHYXIVRCLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H32N4S.C54H36N4S.C34H18N2S3.C32H22N2OS.C28H16N4S/c1-3-11-35(12-4-1)57-49-17-9-7-15-37(49)43-27-33(19-21-51(43)57)41-29-45-46-30-42(48-32-56-26-24-40(48)54(46)59-53(45)39-23-25-55-31-47(39)41)34-20-22-52-44(28-34)38-16-8-10-18-50(38)58(52)36-13-5-2-6-14-36;1-5-13-39(14-6-1)57(40-15-7-2-8-16-40)43-25-21-37(22-26-43)47-33-49-50-34-48(52-36-56-32-30-46(52)54(50)59-53(49)45-29-31-55-35-51(45)47)38-23-27-44(28-24-38)58(41-17-9-3-10-18-41)42-19-11-4-12-20-42;1-3-7-31-19(5-1)29(17-37-31)23-13-25-26-14-24(30-18-38-32-8-4-2-6-20(30)32)28-16-36-12-10-22(28)34(26)39-33(25)21-9-11-35-15-27(21)23;1-19-3-5-20(6-4-19)25-15-27-28-16-26(21-7-9-22(35-2)10-8-21)30-18-34-14-12-24(30)32(28)36-31(27)23-11-13-33-17-29(23)25;1-3-17(13-29-7-1)21-11-23-24-12-22(18-4-2-8-30-14-18)26-16-32-10-6-20(26)28(24)33-27(23)19-5-9-31-15-25(19)21/h1-32H;1-36H;1-18H;3-18H,1-2H3;1-16H.
What are the key properties of 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene?
4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene has a molecular weight of 3015.79 g/mol, XLogP of 57.09, 19 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4,20-bis(1-benzothiophen-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4,20-bis(9-phenylcarbazol-3-yl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;N,N-diphenyl-4-[20-[4-(N-phenylanilino)phenyl]-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaen-4-yl]aniline;4,20-dipyridin-3-yl-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene;4-(4-methoxyphenyl)-20-(4-methylphenyl)-12-thia-7,17-diazapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(21),2,4,6,8,10,13,15,17,19-decaene is sourced from PubChem (CID 157065891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).