4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine

C256H155N17S5 — CID 158543979

IUPAC4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
SMILESC1=Cc2ccc(-c3cc(-c4ccc(-c5cccnc5)nc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3cc(-c4cnc(-c5ccccc5)nc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4cccnc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4cnc(-c5ccccc5)nc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12
InChIInChI=1S/3C53H32N4S.C49H30N2S.C48H29N3S/c1-3-14-35(15-4-1)51-54-31-38(32-55-51)48-30-47(56-52(57-48)36-16-5-2-6-17-36)37-26-25-34-24-23-33-13-7-10-20-43(33)53(45(34)27-37)44-21-11-8-18-39(44)41-29-50-42(28-46(41)53)40-19-9-12-22-49(40)58-50;1-3-14-35(15-4-1)47-30-48(38-31-54-51(55-32-38)36-16-5-2-6-17-36)57-52(56-47)37-26-25-34-24-23-33-13-7-10-20-43(33)53(45(34)27-37)44-21-11-8-18-39(44)41-29-50-42(28-46(41)53)40-19-9-12-22-49(40)58-50;1-2-12-35(13-3-1)52-56-48(30-49(57-52)38-24-25-47(55-32-38)37-14-10-26-54-31-37)36-23-22-34-21-20-33-11-4-7-17-43(33)53(45(34)27-36)44-18-8-5-15-39(44)41-29-51-42(28-46(41)53)40-16-6-9-19-50(40)58-51;1-3-14-33(15-4-1)44-30-45(34-16-5-2-6-17-34)51-48(50-44)35-26-25-32-24-23-31-13-7-10-20-40(31)49(42(32)27-35)41-21-11-8-18-36(41)38-29-47-39(28-43(38)49)37-19-9-12-22-46(37)52-47;1-2-12-32(13-3-1)43-28-44(34-14-10-24-49-29-34)51-47(50-43)33-23-22-31-21-20-30-11-4-7-17-39(30)48(41(31)25-33)40-18-8-5-15-35(40)37-27-46-38(26-42(37)48)36-16-6-9-19-45(36)52-46/h3*1-32H;1-30H;1-29H
InChIKeyHOWJHUWVBIRFJH-UHFFFAOYSA-N
MW3629.51 g/mol
LogP64.23
Rot. Bonds18

About 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine

4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (PubChem CID 158543979) has the molecular formula C256H155N17S5 and a molecular weight of 3629.51 g/mol. Its IUPAC name is 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.

Molecular Properties

Compound Name4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
PubChem CID158543979
Molecular FormulaC256H155N17S5
Molecular Weight3629.51 g/mol
Exact Mass3626.13
IUPAC Name4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine
SMILESC1=Cc2ccc(-c3cc(-c4ccc(-c5cccnc5)nc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3cc(-c4cnc(-c5ccccc5)nc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4cccnc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4cnc(-c5ccccc5)nc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12
InChIInChI=1S/3C53H32N4S.C49H30N2S.C48H29N3S/c1-3-14-35(15-4-1)51-54-31-38(32-55-51)48-30-47(56-52(57-48)36-16-5-2-6-17-36)37-26-25-34-24-23-33-13-7-10-20-43(33)53(45(34)27-37)44-21-11-8-18-39(44)41-29-50-42(28-46(41)53)40-19-9-12-22-49(40)58-50;1-3-14-35(15-4-1)47-30-48(38-31-54-51(55-32-38)36-16-5-2-6-17-36)57-52(56-47)37-26-25-34-24-23-33-13-7-10-20-43(33)53(45(34)27-37)44-21-11-8-18-39(44)41-29-50-42(28-46(41)53)40-19-9-12-22-49(40)58-50;1-2-12-35(13-3-1)52-56-48(30-49(57-52)38-24-25-47(55-32-38)37-14-10-26-54-31-37)36-23-22-34-21-20-33-11-4-7-17-43(33)53(45(34)27-36)44-18-8-5-15-39(44)41-29-51-42(28-46(41)53)40-16-6-9-19-50(40)58-51;1-3-14-33(15-4-1)44-30-45(34-16-5-2-6-17-34)51-48(50-44)35-26-25-32-24-23-31-13-7-10-20-40(31)49(42(32)27-35)41-21-11-8-18-36(41)38-29-47-39(28-43(38)49)37-19-9-12-22-46(37)52-47;1-2-12-32(13-3-1)43-28-44(34-14-10-24-49-29-34)51-47(50-43)33-23-22-31-21-20-30-11-4-7-17-39(30)48(41(31)25-33)40-18-8-5-15-35(40)37-27-46-38(26-42(37)48)36-16-6-9-19-45(36)52-46/h3*1-32H;1-30H;1-29H
InChIKeyHOWJHUWVBIRFJH-UHFFFAOYSA-N
XLogP64.23
TPSA219.13 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds18
Heavy Atoms278
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003629.51
LogP ≤ 564.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?
The IUPAC name of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine (CID 158543979) is 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine.
What is the SMILES notation for 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?
The canonical SMILES for 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is C1=Cc2ccc(-c3cc(-c4ccc(-c5cccnc5)nc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3cc(-c4cnc(-c5ccccc5)nc4)nc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4cccnc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.C1=Cc2ccc(-c3nc(-c4ccccc4)cc(-c4cnc(-c5ccccc5)nc4)n3)cc2C2(c3ccccc31)c1ccccc1-c1cc3sc4ccccc4c3cc12.
What is the InChIKey of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?
The InChIKey is HOWJHUWVBIRFJH-UHFFFAOYSA-N. The full InChI is InChI=1S/3C53H32N4S.C49H30N2S.C48H29N3S/c1-3-14-35(15-4-1)51-54-31-38(32-55-51)48-30-47(56-52(57-48)36-16-5-2-6-17-36)37-26-25-34-24-23-33-13-7-10-20-43(33)53(45(34)27-37)44-21-11-8-18-39(44)41-29-50-42(28-46(41)53)40-19-9-12-22-49(40)58-50;1-3-14-35(15-4-1)47-30-48(38-31-54-51(55-32-38)36-16-5-2-6-17-36)57-52(56-47)37-26-25-34-24-23-33-13-7-10-20-43(33)53(45(34)27-37)44-21-11-8-18-39(44)41-29-50-42(28-46(41)53)40-19-9-12-22-49(40)58-50;1-2-12-35(13-3-1)52-56-48(30-49(57-52)38-24-25-47(55-32-38)37-14-10-26-54-31-37)36-23-22-34-21-20-33-11-4-7-17-43(33)53(45(34)27-36)44-18-8-5-15-39(44)41-29-51-42(28-46(41)53)40-16-6-9-19-50(40)58-51;1-3-14-33(15-4-1)44-30-45(34-16-5-2-6-17-34)51-48(50-44)35-26-25-32-24-23-31-13-7-10-20-40(31)49(42(32)27-35)41-21-11-8-18-36(41)38-29-47-39(28-43(38)49)37-19-9-12-22-46(37)52-47;1-2-12-32(13-3-1)43-28-44(34-14-10-24-49-29-34)51-47(50-43)33-23-22-31-21-20-30-11-4-7-17-39(30)48(41(31)25-33)40-18-8-5-15-35(40)37-27-46-38(26-42(37)48)36-16-6-9-19-45(36)52-46/h3*1-32H;1-30H;1-29H.
What are the key properties of 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine?
4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine has a molecular weight of 3629.51 g/mol, XLogP of 64.23, 18 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diphenyl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(2-phenylpyrimidin-5-yl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-(2-phenylpyrimidin-5-yl)-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;2-phenyl-4-(6-pyridin-3-yl-3-pyridinyl)-6-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine;4-phenyl-6-pyridin-3-yl-2-spiro[fluoreno[3,2-b][1]benzothiole-11,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaene]-5'-ylpyrimidine is sourced from PubChem (CID 158543979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).