5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide

C65H46N2O6S2 — CID 153299401

IUPAC5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7cnccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4cnccc43)ccc2c1
InChIInChI=1S/C65H46N2O6S2/c1-3-5-35-72-54-29-21-46-38-52(27-19-48(46)40-54)64(56-11-7-9-13-60(56)74(68,69)62-42-66-33-31-58(62)64)50-23-15-44(16-24-50)37-45-17-25-51(26-18-45)65(53-28-20-49-41-55(73-36-6-4-2)30-22-47(49)39-53)57-12-8-10-14-61(57)75(70,71)63-43-67-34-32-59(63)65/h7-34,38-43H,35-37H2,1-2H3
InChIKeyZSMVNLTUKJINKW-UHFFFAOYSA-N
MW1015.22 g/mol
LogP12.24
Rot. Bonds10

About 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide

5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide (PubChem CID 153299401) has the molecular formula C65H46N2O6S2 and a molecular weight of 1015.22 g/mol. Its IUPAC name is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide.

Molecular Properties

Compound Name5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide
PubChem CID153299401
Molecular FormulaC65H46N2O6S2
Molecular Weight1015.22 g/mol
Exact Mass1014.28
IUPAC Name5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7cnccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4cnccc43)ccc2c1
InChIInChI=1S/C65H46N2O6S2/c1-3-5-35-72-54-29-21-46-38-52(27-19-48(46)40-54)64(56-11-7-9-13-60(56)74(68,69)62-42-66-33-31-58(62)64)50-23-15-44(16-24-50)37-45-17-25-51(26-18-45)65(53-28-20-49-41-55(73-36-6-4-2)30-22-47(49)39-53)57-12-8-10-14-61(57)75(70,71)63-43-67-34-32-59(63)65/h7-34,38-43H,35-37H2,1-2H3
InChIKeyZSMVNLTUKJINKW-UHFFFAOYSA-N
XLogP12.24
TPSA112.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001015.22
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide?
The IUPAC name of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide (CID 153299401) is 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide.
What is the SMILES notation for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide?
The canonical SMILES for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide is CC#CCOc1ccc2cc(C3(c4ccc(Cc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7S(=O)(=O)c7cnccc76)cc5)cc4)c4ccccc4S(=O)(=O)c4cnccc43)ccc2c1.
What is the InChIKey of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide?
The InChIKey is ZSMVNLTUKJINKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H46N2O6S2/c1-3-5-35-72-54-29-21-46-38-52(27-19-48(46)40-54)64(56-11-7-9-13-60(56)74(68,69)62-42-66-33-31-58(62)64)50-23-15-44(16-24-50)37-45-17-25-51(26-18-45)65(53-28-20-49-41-55(73-36-6-4-2)30-22-47(49)39-53)57-12-8-10-14-61(57)75(70,71)63-43-67-34-32-59(63)65/h7-34,38-43H,35-37H2,1-2H3.
What are the key properties of 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide?
5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide has a molecular weight of 1015.22 g/mol, XLogP of 12.24, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(6-but-2-ynoxynaphthalen-2-yl)-5-[4-[[4-[5-(6-but-2-ynoxynaphthalen-2-yl)-10,10-dioxothiochromeno[2,3-c]pyridin-5-yl]phenyl]methyl]phenyl]thiochromeno[2,3-c]pyridine 10,10-dioxide is sourced from PubChem (CID 153299401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).