acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one

C87H78N8O12S4 — CID 158291350

IUPACacetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one
SMILESC#C.CCN(CC)c1ccc2cc(-c3nc4ccc(OCC(COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)(COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)cc4s3)c(=O)oc2c1
InChIInChI=1S/C85H76N8O12S4.C2H2/c1-9-90(10-2)53-21-17-49-33-61(81(94)102-69(49)37-53)77-86-65-29-25-57(41-73(65)106-77)98-45-85(46-99-58-26-30-66-74(42-58)107-78(87-66)62-34-50-18-22-54(91(11-3)12-4)38-70(50)103-82(62)95,47-100-59-27-31-67-75(43-59)108-79(88-67)63-35-51-19-23-55(92(13-5)14-6)39-71(51)104-83(63)96)48-101-60-28-32-68-76(44-60)109-80(89-68)64-36-52-20-24-56(93(15-7)16-8)40-72(52)105-84(64)97;1-2/h17-44H,9-16,45-48H2,1-8H3;1-2H
InChIKeyXDYMOSUZQYCEED-UHFFFAOYSA-N
MW1555.89 g/mol
LogP19.46
Rot. Bonds28

About acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one

acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one (PubChem CID 158291350) has the molecular formula C87H78N8O12S4 and a molecular weight of 1555.89 g/mol. Its IUPAC name is acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one.

Molecular Properties

Compound Nameacetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one
PubChem CID158291350
Molecular FormulaC87H78N8O12S4
Molecular Weight1555.89 g/mol
Exact Mass1554.46
IUPAC Nameacetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one
SMILESC#C.CCN(CC)c1ccc2cc(-c3nc4ccc(OCC(COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)(COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)cc4s3)c(=O)oc2c1
InChIInChI=1S/C85H76N8O12S4.C2H2/c1-9-90(10-2)53-21-17-49-33-61(81(94)102-69(49)37-53)77-86-65-29-25-57(41-73(65)106-77)98-45-85(46-99-58-26-30-66-74(42-58)107-78(87-66)62-34-50-18-22-54(91(11-3)12-4)38-70(50)103-82(62)95,47-100-59-27-31-67-75(43-59)108-79(88-67)63-35-51-19-23-55(92(13-5)14-6)39-71(51)104-83(63)96)48-101-60-28-32-68-76(44-60)109-80(89-68)64-36-52-20-24-56(93(15-7)16-8)40-72(52)105-84(64)97;1-2/h17-44H,9-16,45-48H2,1-8H3;1-2H
InChIKeyXDYMOSUZQYCEED-UHFFFAOYSA-N
XLogP19.46
TPSA222.28 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds28
Heavy Atoms111
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.89
LogP ≤ 519.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one?
The IUPAC name of acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one (CID 158291350) is acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one.
What is the SMILES notation for acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one?
The canonical SMILES for acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one is C#C.CCN(CC)c1ccc2cc(-c3nc4ccc(OCC(COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)(COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)COc5ccc6nc(-c7cc8ccc(N(CC)CC)cc8oc7=O)sc6c5)cc4s3)c(=O)oc2c1.
What is the InChIKey of acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one?
The InChIKey is XDYMOSUZQYCEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H76N8O12S4.C2H2/c1-9-90(10-2)53-21-17-49-33-61(81(94)102-69(49)37-53)77-86-65-29-25-57(41-73(65)106-77)98-45-85(46-99-58-26-30-66-74(42-58)107-78(87-66)62-34-50-18-22-54(91(11-3)12-4)38-70(50)103-82(62)95,47-100-59-27-31-67-75(43-59)108-79(88-67)63-35-51-19-23-55(92(13-5)14-6)39-71(51)104-83(63)96)48-101-60-28-32-68-76(44-60)109-80(89-68)64-36-52-20-24-56(93(15-7)16-8)40-72(52)105-84(64)97;1-2/h17-44H,9-16,45-48H2,1-8H3;1-2H.
What are the key properties of acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one?
acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one has a molecular weight of 1555.89 g/mol, XLogP of 19.46, 28 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;7-(diethylamino)-3-[6-[3-[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxy]-2,2-bis[[2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzothiazol-6-yl]oxymethyl]propoxy]-1,3-benzothiazol-2-yl]chromen-2-one is sourced from PubChem (CID 158291350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).