2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile

C109H90F6N2O6S4 — CID 102216680

IUPAC2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile
SMILESCOc1cccc2c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C9C(=C%10C(C)=C(c%11ccccc%11)SC%10(OC)C8(OC)S7)C(F)(F)C(F)(F)C9(F)F)cc4)(C6)C5)cc3)c3c(OC)cccc3c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C(C#N)C(C#N)=C9C(C)=C(c%10ccccc%10)SC9(OC)C8(OC)S7)cc4)(C6)C5)cc3)c12
InChIInChI=1S/C109H90F6N2O6S4/c1-61-89-83(57-116)84(58-117)90-62(2)96(125-106(90,121-8)105(89,120-7)124-95(61)71-19-13-11-14-20-71)73-33-41-77(42-34-73)101-53-67-47-68(54-101)50-99(49-67,59-101)75-37-27-65(28-38-75)31-45-81-79-23-17-26-86(119-6)88(79)82(80-24-18-25-85(118-5)87(80)81)46-32-66-29-39-76(40-30-66)100-51-69-48-70(52-100)56-102(55-69,60-100)78-43-35-74(36-44-78)98-64(4)92-94-93(103(110,111)109(114,115)104(94,112)113)91-63(3)97(72-21-15-12-16-22-72)126-107(91,122-9)108(92,123-10)127-98/h11-30,33-44,67-70H,47-56,59-60H2,1-10H3/t67-,68+,69-,70+,99?,100?,101?,102?,105?,106?,107?,108?
InChIKeyYCDJLXKUPWBRGD-QBGKZZMMSA-N
MW1766.18 g/mol
LogP26.25
Rot. Bonds14

About 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile

2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile (PubChem CID 102216680) has the molecular formula C109H90F6N2O6S4 and a molecular weight of 1766.18 g/mol. Its IUPAC name is 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile.

Molecular Properties

Compound Name2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile
PubChem CID102216680
Molecular FormulaC109H90F6N2O6S4
Molecular Weight1766.18 g/mol
Exact Mass1764.56
IUPAC Name2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile
SMILESCOc1cccc2c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C9C(=C%10C(C)=C(c%11ccccc%11)SC%10(OC)C8(OC)S7)C(F)(F)C(F)(F)C9(F)F)cc4)(C6)C5)cc3)c3c(OC)cccc3c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C(C#N)C(C#N)=C9C(C)=C(c%10ccccc%10)SC9(OC)C8(OC)S7)cc4)(C6)C5)cc3)c12
InChIInChI=1S/C109H90F6N2O6S4/c1-61-89-83(57-116)84(58-117)90-62(2)96(125-106(90,121-8)105(89,120-7)124-95(61)71-19-13-11-14-20-71)73-33-41-77(42-34-73)101-53-67-47-68(54-101)50-99(49-67,59-101)75-37-27-65(28-38-75)31-45-81-79-23-17-26-86(119-6)88(79)82(80-24-18-25-85(118-5)87(80)81)46-32-66-29-39-76(40-30-66)100-51-69-48-70(52-100)56-102(55-69,60-100)78-43-35-74(36-44-78)98-64(4)92-94-93(103(110,111)109(114,115)104(94,112)113)91-63(3)97(72-21-15-12-16-22-72)126-107(91,122-9)108(92,123-10)127-98/h11-30,33-44,67-70H,47-56,59-60H2,1-10H3/t67-,68+,69-,70+,99?,100?,101?,102?,105?,106?,107?,108?
InChIKeyYCDJLXKUPWBRGD-QBGKZZMMSA-N
XLogP26.25
TPSA102.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001766.18
LogP ≤ 526.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile with MolForge

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Related Compounds

4-[4-[(5S,7R)-3-[4-[2-[1,5-dimethoxy-10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8,8,9,9,10,10-hexafluoro-1-methoxy-2,5,13-trimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
CID 177404009
8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
CID 177487558
3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
CID 177470816
1,5-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421348
4-[4-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile
CID 164818606
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 90725731
1,4-dimethoxy-9,10-bis(2-phenylethynyl)anthracene
CID 71421350
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
5-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]naphthalene-2-carbonitrile
CID 164818521
4-[4-[3-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-methylphenyl]-1-adamantyl]-2-methylphenyl]benzonitrile
CID 164818726
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164971413
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 165011992

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile?
The IUPAC name of 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile (CID 102216680) is 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile.
What is the SMILES notation for 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile?
The canonical SMILES for 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile is COc1cccc2c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C9C(=C%10C(C)=C(c%11ccccc%11)SC%10(OC)C8(OC)S7)C(F)(F)C(F)(F)C9(F)F)cc4)(C6)C5)cc3)c3c(OC)cccc3c(C#Cc3ccc(C45C[C@H]6C[C@@H](C4)CC(c4ccc(C7=C(C)C8=C(C#N)C(C#N)=C9C(C)=C(c%10ccccc%10)SC9(OC)C8(OC)S7)cc4)(C6)C5)cc3)c12.
What is the InChIKey of 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile?
The InChIKey is YCDJLXKUPWBRGD-QBGKZZMMSA-N. The full InChI is InChI=1S/C109H90F6N2O6S4/c1-61-89-83(57-116)84(58-117)90-62(2)96(125-106(90,121-8)105(89,120-7)124-95(61)71-19-13-11-14-20-71)73-33-41-77(42-34-73)101-53-67-47-68(54-101)50-99(49-67,59-101)75-37-27-65(28-38-75)31-45-81-79-23-17-26-86(119-6)88(79)82(80-24-18-25-85(118-5)87(80)81)46-32-66-29-39-76(40-30-66)100-51-69-48-70(52-100)56-102(55-69,60-100)78-43-35-74(36-44-78)98-64(4)92-94-93(103(110,111)109(114,115)104(94,112)113)91-63(3)97(72-21-15-12-16-22-72)126-107(91,122-9)108(92,123-10)127-98/h11-30,33-44,67-70H,47-56,59-60H2,1-10H3/t67-,68+,69-,70+,99?,100?,101?,102?,105?,106?,107?,108?.
What are the key properties of 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile?
2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile has a molecular weight of 1766.18 g/mol, XLogP of 26.25, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5R,7S)-3-[4-[2-[10-[2-[4-[(5R,7S)-3-[4-(8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-14-phenyl-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraen-4-yl)phenyl]-1-adamantyl]phenyl]ethynyl]-1,5-dimethoxyanthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-8a,8b-dimethoxy-3,6-dimethyl-7-phenylthieno[3,2-g][1]benzothiole-4,5-dicarbonitrile is sourced from PubChem (CID 102216680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).