6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

C190H119N9O5S7 — CID 167643269

IUPAC6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)oc3c4c4cccc5c6sc7cc(N(c8ccc9c(c8)-c8ccccc8C9(C)C)c8ccc9oc%10ccccc%10c9c8)ccc7c6n3c54)c3ccc4oc5ccccc5c4c3)ccc21.Cc1ccc(N(c2ccc3c(c2)oc2c4cccc5c6sc7cc(N(c8ccc(C)cc8)c8cccc9sc%10ccccc%10c89)ccc7c6n(c45)c32)c2cccc3sc4ccccc4c23)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3c5cccc6c7c8ccc(N(c9ccccc9)c9ccc(-c%10ccccc%10)s9)cc8sc7n(c56)c43)s2)cc1
InChIInChI=1S/C76H49N3O3S.C60H37N3OS3.C54H33N3OS3/c1-75(2)60-20-9-5-14-48(60)56-36-42(26-32-62(56)75)77(44-28-34-66-58(38-44)50-16-7-11-22-64(50)80-66)46-24-30-52-68(40-46)82-74-70(52)54-18-13-19-55-71(54)79(74)72-53-31-25-47(41-69(53)83-73(55)72)78(45-29-35-67-59(39-45)51-17-8-12-23-65(51)81-67)43-27-33-63-57(37-43)49-15-6-10-21-61(49)76(63,3)4;1-34-20-24-36(25-21-34)61(46-14-8-18-51-54(46)41-10-3-5-16-49(41)65-51)38-28-30-40-48(32-38)64-59-44-12-7-13-45-56(44)63(57(40)59)58-43-31-29-39(33-53(43)67-60(45)58)62(37-26-22-35(2)23-27-37)47-15-9-19-52-55(47)42-11-4-6-17-50(42)66-52;1-5-14-34(15-6-1)45-28-30-48(59-45)55(36-18-9-3-10-19-36)38-24-26-40-44(32-38)58-53-43-23-13-22-42-50-41-27-25-39(33-47(41)61-54(50)57(51(42)43)52(40)53)56(37-20-11-4-12-21-37)49-31-29-46(60-49)35-16-7-2-8-17-35/h5-41H,1-4H3;3-33H,1-2H3;1-33H
InChIKeyPMBQTBRIGCWUMH-UHFFFAOYSA-N
MW2832.57 g/mol
LogP58.43
Rot. Bonds20

About 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine

6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (PubChem CID 167643269) has the molecular formula C190H119N9O5S7 and a molecular weight of 2832.57 g/mol. Its IUPAC name is 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.

Molecular Properties

Compound Name6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
PubChem CID167643269
Molecular FormulaC190H119N9O5S7
Molecular Weight2832.57 g/mol
Exact Mass2829.74
IUPAC Name6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine
SMILESCC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)oc3c4c4cccc5c6sc7cc(N(c8ccc9c(c8)-c8ccccc8C9(C)C)c8ccc9oc%10ccccc%10c9c8)ccc7c6n3c54)c3ccc4oc5ccccc5c4c3)ccc21.Cc1ccc(N(c2ccc3c(c2)oc2c4cccc5c6sc7cc(N(c8ccc(C)cc8)c8cccc9sc%10ccccc%10c89)ccc7c6n(c45)c32)c2cccc3sc4ccccc4c23)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3c5cccc6c7c8ccc(N(c9ccccc9)c9ccc(-c%10ccccc%10)s9)cc8sc7n(c56)c43)s2)cc1
InChIInChI=1S/C76H49N3O3S.C60H37N3OS3.C54H33N3OS3/c1-75(2)60-20-9-5-14-48(60)56-36-42(26-32-62(56)75)77(44-28-34-66-58(38-44)50-16-7-11-22-64(50)80-66)46-24-30-52-68(40-46)82-74-70(52)54-18-13-19-55-71(54)79(74)72-53-31-25-47(41-69(53)83-73(55)72)78(45-29-35-67-59(39-45)51-17-8-12-23-65(51)81-67)43-27-33-63-57(37-43)49-15-6-10-21-61(49)76(63,3)4;1-34-20-24-36(25-21-34)61(46-14-8-18-51-54(46)41-10-3-5-16-49(41)65-51)38-28-30-40-48(32-38)64-59-44-12-7-13-45-56(44)63(57(40)59)58-43-31-29-39(33-53(43)67-60(45)58)62(37-26-22-35(2)23-27-37)47-15-9-19-52-55(47)42-11-4-6-17-50(42)66-52;1-5-14-34(15-6-1)45-28-30-48(59-45)55(36-18-9-3-10-19-36)38-24-26-40-44(32-38)58-53-43-23-13-22-42-50-41-27-25-39(33-47(41)61-54(50)57(51(42)43)52(40)53)56(37-20-11-4-12-21-37)49-31-29-46(60-49)35-16-7-2-8-17-35/h5-41H,1-4H3;3-33H,1-2H3;1-33H
InChIKeyPMBQTBRIGCWUMH-UHFFFAOYSA-N
XLogP58.43
TPSA98.37 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds20
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002832.57
LogP ≤ 558.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Analyze 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine with MolForge

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Related Compounds

8-N-dibenzofuran-3-yl-8-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N-diphenyldibenzothiophene-1,8-diamine
CID 167309913
3-N,7-N-bis(9,9-dimethylfluoren-3-yl)-3-N,7-N-diphenyldibenzofuran-3,7-diamine;7-N-dibenzofuran-2-yl-3-N,3-N-diphenyl-7-N-triphenylen-2-yldibenzofuran-3,7-diamine;methane;3-N-(3-methylphenyl)-7-N-naphtho[1,2-b][1]benzofuran-9-yl-3-N-phenyl-7-N-(4-phenylnaphthalen-1-yl)dibenzothiophene-3,7-diamine
CID 167643710
1-N-dibenzofuran-3-yl-5-dibenzothiophen-2-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-bis(4-phenylphenyl)benzene-1,3-diamine;1-N,3-N-di(dibenzofuran-3-yl)-5-dibenzothiophen-2-yl-1-N,3-N-diphenylbenzene-1,3-diamine;1-N,3-N-di(dibenzofuran-2-yl)-3-N-(9,9-dimethylfluoren-3-yl)-1-N-phenyl-5-(4-phenyldibenzothiophen-2-yl)benzene-1,3-diamine
CID 158012265
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153
N-dibenzofuran-3-yl-4-(3-dibenzothiophen-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzofuran-1-amine
CID 176824535
13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-bis(4-methylphenyl)-9,17-dithia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-tert-butylphenyl)-6-N,20-N-di(dibenzothiophen-3-yl)-17,17-dimethyl-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),18(23),19,21-undecaene-6,20-diamine;13-tert-butyl-6-N,20-N-bis(4-methylphenyl)-6-N,20-N-bis(naphtho[1,2-b][1]benzothiol-7-yl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine
CID 167598118
5-dibenzofuran-3-yl-1-N,3-N-bis(naphtho[2,3-b][1]benzothiol-3-yl)-1-N,3-N-diphenylbenzene-1,3-diamine;1-N-dibenzofuran-2-yl-5-dibenzofuran-3-yl-3-N-(9,9-dimethylfluoren-3-yl)-1-N-phenyl-3-N-(3-phenylphenyl)benzene-1,3-diamine;5-dibenzofuran-3-yl-3-N-dibenzothiophen-3-yl-1-N,3-N-diphenyl-1-N-(4-phenylphenyl)benzene-1,3-diamine
CID 159702533
N-(9-chlorodibenzothiophen-3-yl)-N-(9,9-dimethylfluoren-3-yl)dibenzofuran-3-amine
CID 139525661
13-N,21-N-bis(9,9-dimethylfluoren-3-yl)-13-N,21-N-diphenyl-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2,5,7,9,11,13,15(33),16,18,20,22,24,26,28,31-pentadecaene-13,21-diamine
CID 146376639
8-N-dibenzofuran-2-yl-3-N-(9,9-dimethylfluoren-2-yl)-1-N,1-N,3-N,8-N-tetraphenyldibenzothiophene-1,3,8-triamine;8-N-dibenzofuran-3-yl-1-N,1-N,3-N,3-N,8-N-pentakis-phenyldibenzothiophene-1,3,8-triamine;8-N-dibenzothiophen-4-yl-8-N-naphthalen-2-yl-1-N,1-N,3-N,3-N-tetraphenyldibenzothiophene-1,3,8-triamine;8-N-dibenzothiophen-1-yl-1-N,1-N,3-N,3-N,8-N-pentakis-phenyldibenzothiophene-1,3,8-triamine
CID 157450308
N-(2-dibenzofuran-1-ylphenyl)-N-(9,9-dimethylfluoren-3-yl)dibenzothiophen-3-amine
CID 176583109
N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-phenyldibenzofuran-4-amine;N-[4-(4-dibenzofuran-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-4-amine;N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 160559778

Frequently Asked Questions

What is the IUPAC name of 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
The IUPAC name of 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine (CID 167643269) is 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine.
What is the SMILES notation for 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
The canonical SMILES for 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is CC1(C)c2ccccc2-c2cc(N(c3ccc4c(c3)oc3c4c4cccc5c6sc7cc(N(c8ccc9c(c8)-c8ccccc8C9(C)C)c8ccc9oc%10ccccc%10c9c8)ccc7c6n3c54)c3ccc4oc5ccccc5c4c3)ccc21.Cc1ccc(N(c2ccc3c(c2)oc2c4cccc5c6sc7cc(N(c8ccc(C)cc8)c8cccc9sc%10ccccc%10c89)ccc7c6n(c45)c32)c2cccc3sc4ccccc4c23)cc1.c1ccc(-c2ccc(N(c3ccccc3)c3ccc4c(c3)oc3c5cccc6c7c8ccc(N(c9ccccc9)c9ccc(-c%10ccccc%10)s9)cc8sc7n(c56)c43)s2)cc1.
What is the InChIKey of 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
The InChIKey is PMBQTBRIGCWUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N3O3S.C60H37N3OS3.C54H33N3OS3/c1-75(2)60-20-9-5-14-48(60)56-36-42(26-32-62(56)75)77(44-28-34-66-58(38-44)50-16-7-11-22-64(50)80-66)46-24-30-52-68(40-46)82-74-70(52)54-18-13-19-55-71(54)79(74)72-53-31-25-47(41-69(53)83-73(55)72)78(45-29-35-67-59(39-45)51-17-8-12-23-65(51)81-67)43-27-33-63-57(37-43)49-15-6-10-21-61(49)76(63,3)4;1-34-20-24-36(25-21-34)61(46-14-8-18-51-54(46)41-10-3-5-16-49(41)65-51)38-28-30-40-48(32-38)64-59-44-12-7-13-45-56(44)63(57(40)59)58-43-31-29-39(33-53(43)67-60(45)58)62(37-26-22-35(2)23-27-37)47-15-9-19-52-55(47)42-11-4-6-17-50(42)66-52;1-5-14-34(15-6-1)45-28-30-48(59-45)55(36-18-9-3-10-19-36)38-24-26-40-44(32-38)58-53-43-23-13-22-42-50-41-27-25-39(33-47(41)61-54(50)57(51(42)43)52(40)53)56(37-20-11-4-12-21-37)49-31-29-46(60-49)35-16-7-2-8-17-35/h5-41H,1-4H3;3-33H,1-2H3;1-33H.
What are the key properties of 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine?
6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine has a molecular weight of 2832.57 g/mol, XLogP of 58.43, 20 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,20-N-di(dibenzofuran-2-yl)-6-N,20-N-bis(9,9-dimethylfluoren-3-yl)-23-oxa-9-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine;6-N,20-N-di(dibenzothiophen-1-yl)-6-N,20-N-bis(4-methylphenyl)-9-oxa-17-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.018,23]pentacosa-2(10),3(8),4,6,11(25),12,14,16(24),18(23),19,21-undecaene-6,20-diamine;6-N,20-N-diphenyl-6-N,20-N-bis(5-phenylthiophen-2-yl)-9-oxa-23-thia-1-azaheptacyclo[13.9.1.02,10.03,8.011,25.016,24.017,22]pentacosa-2(10),3(8),4,6,11,13,15(25),16(24),17(22),18,20-undecaene-6,20-diamine is sourced from PubChem (CID 167643269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).