6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one

C80H102N2O3S2 — CID 123896713

IUPAC6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C(=C2C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C(C)(C)C)ccc32)c2ccc(-c3cc4c(s3)c3sc(C(C)(C)C)cc3c3oc(-c5ccccc5)c(-c5ccccc5)c43)cc21
InChIInChI=1S/C80H102N2O3S2/c1-11-15-19-23-25-31-39-55(37-29-21-17-13-3)53-81-65-49-59(67-51-63-70-69(57-41-33-27-34-42-57)73(58-43-35-28-36-44-58)85-74(70)64-52-68(80(8,9)10)87-76(64)75(63)86-67)45-47-61(65)71(77(81)83)72-62-48-46-60(79(5,6)7)50-66(62)82(78(72)84)54-56(38-30-22-18-14-4)40-32-26-24-20-16-12-2/h27-28,33-36,41-52,55-56H,11-26,29-32,37-40,53-54H2,1-10H3
InChIKeyCOQFBNXMLGPROS-UHFFFAOYSA-N
MW1203.84 g/mol
LogP24.74
Rot. Bonds31

About 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one

6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one (PubChem CID 123896713) has the molecular formula C80H102N2O3S2 and a molecular weight of 1203.84 g/mol. Its IUPAC name is 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one.

Molecular Properties

Compound Name6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
PubChem CID123896713
Molecular FormulaC80H102N2O3S2
Molecular Weight1203.84 g/mol
Exact Mass1202.73
IUPAC Name6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one
SMILESCCCCCCCCC(CCCCCC)CN1C(=O)C(=C2C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C(C)(C)C)ccc32)c2ccc(-c3cc4c(s3)c3sc(C(C)(C)C)cc3c3oc(-c5ccccc5)c(-c5ccccc5)c43)cc21
InChIInChI=1S/C80H102N2O3S2/c1-11-15-19-23-25-31-39-55(37-29-21-17-13-3)53-81-65-49-59(67-51-63-70-69(57-41-33-27-34-42-57)73(58-43-35-28-36-44-58)85-74(70)64-52-68(80(8,9)10)87-76(64)75(63)86-67)45-47-61(65)71(77(81)83)72-62-48-46-60(79(5,6)7)50-66(62)82(78(72)84)54-56(38-30-22-18-14-4)40-32-26-24-20-16-12-2/h27-28,33-36,41-52,55-56H,11-26,29-32,37-40,53-54H2,1-10H3
InChIKeyCOQFBNXMLGPROS-UHFFFAOYSA-N
XLogP24.74
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds31
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.84
LogP ≤ 524.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one with MolForge

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Related Compounds

(3E)-3-[6-(5-tert-butylthiophen-2-yl)-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-6-[5-(2,3-diphenyl-10-propan-2-ylphenanthro[9,10-b]furan-5-yl)thiophen-2-yl]-1-(2-hexyldecyl)indol-2-one
CID 129109710
2-tert-butyl-7-[5-[4-(5-tert-butylfuran-2-yl)-2,5-bis(2-butyloctyl)-3,6-dioxopyrrolo[3,4-c]pyrrol-1-yl]furan-2-yl]-5-hexylthieno[3,2-g][1]benzothiole-4-carbaldehyde
CID 144638252
3-[5-[7-tert-butyl-9-(2-decyltetradecyl)carbazol-2-yl]thiophen-2-yl]-6-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)-1H-pyrrolo[3,4-c]pyrrol-4-one
CID 90985651
1-[5-(7-tert-butyl-9-hexylcarbazol-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-hexyldecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 91414216
(3E,7E)-3,7-bis[6-bromo-1-(2-decyltetradecyl)-2-oxoindol-3-ylidene]furo[2,3-f][1]benzofuran-2,6-dione
CID 90153625
6-ethyl-3-[6-ethyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexylnonyl)indol-2-one
CID 123238591
4-(5-tert-butylthiophen-2-yl)-1-[5-(5-tert-butylthiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione;ethane
CID 143982245
(3E)-6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-3-[6-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(2-ethylhexyl)thiophen-2-yl]-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 102341320
1-[5-(7-tert-butyl-9,9-dihexylfluoren-2-yl)thiophen-2-yl]-4-(5-tert-butylthiophen-2-yl)-2,5-bis(2-ethylhexyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 90715975
(3E)-1-(2-hexyldecyl)-3-[1-(2-hexyldecyl)-6-[4-octyl-5-(5-thiophen-2-ylthiophen-2-yl)thiophen-2-yl]-2-oxoindol-3-ylidene]-6-methylindol-2-one
CID 118041374
(3E)-6-(1-benzofuran-2-yl)-3-[6-(1-benzofuran-2-yl)-1-(2-ethylhexyl)-2-oxoindol-3-ylidene]-1-(2-ethylhexyl)indol-2-one
CID 176730904
(3E)-3-[6-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl)-1-(2-octyldodecyl)-2-oxoindol-3-ylidene]-6-methyl-1-(2-octyldodecyl)indol-2-one
CID 118667959

Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one?
The IUPAC name of 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one (CID 123896713) is 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one.
What is the SMILES notation for 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one?
The canonical SMILES for 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one is CCCCCCCCC(CCCCCC)CN1C(=O)C(=C2C(=O)N(CC(CCCCCC)CCCCCCCC)c3cc(C(C)(C)C)ccc32)c2ccc(-c3cc4c(s3)c3sc(C(C)(C)C)cc3c3oc(-c5ccccc5)c(-c5ccccc5)c43)cc21.
What is the InChIKey of 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one?
The InChIKey is COQFBNXMLGPROS-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H102N2O3S2/c1-11-15-19-23-25-31-39-55(37-29-21-17-13-3)53-81-65-49-59(67-51-63-70-69(57-41-33-27-34-42-57)73(58-43-35-28-36-44-58)85-74(70)64-52-68(80(8,9)10)87-76(64)75(63)86-67)45-47-61(65)71(77(81)83)72-62-48-46-60(79(5,6)7)50-66(62)82(78(72)84)54-56(38-30-22-18-14-4)40-32-26-24-20-16-12-2/h27-28,33-36,41-52,55-56H,11-26,29-32,37-40,53-54H2,1-10H3.
What are the key properties of 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one?
6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one has a molecular weight of 1203.84 g/mol, XLogP of 24.74, 31 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-9,10-diphenyl-8-oxa-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-1,4,6,9,11,13-hexaen-14-yl)-3-[6-tert-butyl-1-(2-hexyldecyl)-2-oxoindol-3-ylidene]-1-(2-hexyldecyl)indol-2-one is sourced from PubChem (CID 123896713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).