4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene

C191H125N12O3S4+ — CID 157178403

IUPAC4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
SMILESC1=CC([n+]2ccccc2)c2c1c1c(c3cc(-c4cccc5c6c(ccc45)N(c4ccccc4)C4SC(c5ccccc5)=NC64)ccc23)C=CC1c1ccccc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccn(-c8ccccc8)c6c6ccn(-c8ccccc8)c76)cc45)N(c4ccccc4)C3S2)cc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8ccc9ccccc9c8)c76)cc45)N(c4ccccc4)C3O2)cc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccsc6c6ccoc76)cc45)N(c4ccccc4)C3O2)cc1
InChIInChI=1S/C52H36N3S.C51H34N4S.C49H31N3OS.C39H24N2O2S/c1-5-14-33(15-6-1)38-24-25-41-44-32-35(22-23-42(44)48-43(47(38)41)27-28-45(48)54-30-11-4-12-31-54)37-20-13-21-40-39(37)26-29-46-49(40)50-52(55(46)36-18-9-3-10-19-36)56-51(53-50)34-16-7-2-8-17-34;1-5-13-34(14-6-1)50-52-47-46-43-31-35(22-21-33(43)24-26-45(46)55(51(47)56-50)39-19-11-4-12-20-39)36-23-25-40-44(32-36)41-27-29-53(37-15-7-2-8-16-37)49(41)42-28-30-54(48(40)42)38-17-9-3-10-18-38;1-3-10-32(11-4-1)48-50-45-44-41-28-34(16-15-31(41)19-22-43(44)52(49(45)53-48)36-13-5-2-6-14-36)35-18-21-38-42(29-35)39-24-26-54-47(39)40-23-25-51(46(38)40)37-20-17-30-9-7-8-12-33(30)27-37;1-3-7-24(8-4-1)38-40-35-34-31-21-25(12-11-23(31)14-16-33(34)41(39(35)43-38)27-9-5-2-6-10-27)26-13-15-28-32(22-26)29-18-20-44-37(29)30-17-19-42-36(28)30/h1-32,38,45,50,52H;1-32,47,51H;1-29,45,49H;1-22,35,39H/q+1;;;
InChIKeyQUYCTGVNMZWPCS-UHFFFAOYSA-N
MW2764.45 g/mol
LogP49.28
Rot. Bonds17

About 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene

4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene (PubChem CID 157178403) has the molecular formula C191H125N12O3S4+ and a molecular weight of 2764.45 g/mol. Its IUPAC name is 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene.

Molecular Properties

Compound Name4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
PubChem CID157178403
Molecular FormulaC191H125N12O3S4+
Molecular Weight2764.45 g/mol
Exact Mass2761.89
IUPAC Name4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene
SMILESC1=CC([n+]2ccccc2)c2c1c1c(c3cc(-c4cccc5c6c(ccc45)N(c4ccccc4)C4SC(c5ccccc5)=NC64)ccc23)C=CC1c1ccccc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccn(-c8ccccc8)c6c6ccn(-c8ccccc8)c76)cc45)N(c4ccccc4)C3S2)cc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8ccc9ccccc9c8)c76)cc45)N(c4ccccc4)C3O2)cc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccsc6c6ccoc76)cc45)N(c4ccccc4)C3O2)cc1
InChIInChI=1S/C52H36N3S.C51H34N4S.C49H31N3OS.C39H24N2O2S/c1-5-14-33(15-6-1)38-24-25-41-44-32-35(22-23-42(44)48-43(47(38)41)27-28-45(48)54-30-11-4-12-31-54)37-20-13-21-40-39(37)26-29-46-49(40)50-52(55(46)36-18-9-3-10-19-36)56-51(53-50)34-16-7-2-8-17-34;1-5-13-34(14-6-1)50-52-47-46-43-31-35(22-21-33(43)24-26-45(46)55(51(47)56-50)39-19-11-4-12-20-39)36-23-25-40-44(32-36)41-27-29-53(37-15-7-2-8-16-37)49(41)42-28-30-54(48(40)42)38-17-9-3-10-18-38;1-3-10-32(11-4-1)48-50-45-44-41-28-34(16-15-31(41)19-22-43(44)52(49(45)53-48)36-13-5-2-6-14-36)35-18-21-38-42(29-35)39-24-26-54-47(39)40-23-25-51(46(38)40)37-20-17-30-9-7-8-12-33(30)27-37;1-3-7-24(8-4-1)38-40-35-34-31-21-25(12-11-23(31)14-16-33(34)41(39(35)43-38)27-9-5-2-6-10-27)26-13-15-28-32(22-26)29-18-20-44-37(29)30-17-19-42-36(28)30/h1-32,38,45,50,52H;1-32,47,51H;1-29,45,49H;1-22,35,39H/q+1;;;
InChIKeyQUYCTGVNMZWPCS-UHFFFAOYSA-N
XLogP49.28
TPSA112.67 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds17
Heavy Atoms210
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002764.45
LogP ≤ 549.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The IUPAC name of 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene (CID 157178403) is 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene.
What is the SMILES notation for 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The canonical SMILES for 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene is C1=CC([n+]2ccccc2)c2c1c1c(c3cc(-c4cccc5c6c(ccc45)N(c4ccccc4)C4SC(c5ccccc5)=NC64)ccc23)C=CC1c1ccccc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccn(-c8ccccc8)c6c6ccn(-c8ccccc8)c76)cc45)N(c4ccccc4)C3S2)cc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccsc6c6ccn(-c8ccc9ccccc9c8)c76)cc45)N(c4ccccc4)C3O2)cc1.c1ccc(C2=NC3c4c(ccc5ccc(-c6ccc7c(c6)c6ccsc6c6ccoc76)cc45)N(c4ccccc4)C3O2)cc1.
What is the InChIKey of 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
The InChIKey is QUYCTGVNMZWPCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H36N3S.C51H34N4S.C49H31N3OS.C39H24N2O2S/c1-5-14-33(15-6-1)38-24-25-41-44-32-35(22-23-42(44)48-43(47(38)41)27-28-45(48)54-30-11-4-12-31-54)37-20-13-21-40-39(37)26-29-46-49(40)50-52(55(46)36-18-9-3-10-19-36)56-51(53-50)34-16-7-2-8-17-34;1-5-13-34(14-6-1)50-52-47-46-43-31-35(22-21-33(43)24-26-45(46)55(51(47)56-50)39-19-11-4-12-20-39)36-23-25-40-44(32-36)41-27-29-53(37-15-7-2-8-16-37)49(41)42-28-30-54(48(40)42)38-17-9-3-10-18-38;1-3-10-32(11-4-1)48-50-45-44-41-28-34(16-15-31(41)19-22-43(44)52(49(45)53-48)36-13-5-2-6-14-36)35-18-21-38-42(29-35)39-24-26-54-47(39)40-23-25-51(46(38)40)37-20-17-30-9-7-8-12-33(30)27-37;1-3-7-24(8-4-1)38-40-35-34-31-21-25(12-11-23(31)14-16-33(34)41(39(35)43-38)27-9-5-2-6-10-27)26-13-15-28-32(22-26)29-18-20-44-37(29)30-17-19-42-36(28)30/h1-32,38,45,50,52H;1-32,47,51H;1-29,45,49H;1-22,35,39H/q+1;;;.
What are the key properties of 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene?
4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene has a molecular weight of 2764.45 g/mol, XLogP of 49.28, 17 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,8-diphenyl-3,8-diazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;11,14-diphenyl-6-(8-phenyl-3-pyridin-1-ium-1-yl-14-tetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaenyl)-13-thia-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-naphthalen-2-yl-8-thia-3-azatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene;4-(3-oxa-8-thiatetracyclo[10.4.0.02,6.07,11]hexadeca-1(12),2(6),4,7(11),9,13,15-heptaen-14-yl)-11,14-diphenyl-13-oxa-11,15-diazatetracyclo[8.6.0.02,7.012,16]hexadeca-1(10),2(7),3,5,8,14-hexaene is sourced from PubChem (CID 157178403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).