5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

C98H56N6O2S2 — CID 155018338

IUPAC5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4nc5oc6ccccc6c5c5ccccc45)c3)cc(-c3cccc4c3sc3c(-c5cccc(-c6ccc(-c7cc(-c8ccc(-c9cccc(-c%10nc%11oc%12ccccc%12c%11c%11ccccc%10%11)c9)cc8)nc(-c8cccc9c8sc8ccccc89)n7)cc6)c5)cccc34)n2)cc1
InChIInChI=1S/C98H56N6O2S2/c1-2-20-61(21-3-1)95-99-83(65-25-16-27-67(54-65)91-73-32-7-5-30-71(73)89-79-34-9-12-42-86(79)106-98(89)104-91)56-84(102-95)77-39-18-38-76-75-37-17-35-68(92(75)108-93(76)77)64-24-14-22-62(52-64)57-44-48-59(49-45-57)81-55-82(101-96(100-81)80-40-19-36-74-69-28-10-13-43-87(69)107-94(74)80)60-50-46-58(47-51-60)63-23-15-26-66(53-63)90-72-31-6-4-29-70(72)88-78-33-8-11-41-85(78)105-97(88)103-90/h1-56H
InChIKeyTXIZHASFQCQWPE-UHFFFAOYSA-N
MW1413.70 g/mol
LogP27.23
Rot. Bonds11

About 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline

5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (PubChem CID 155018338) has the molecular formula C98H56N6O2S2 and a molecular weight of 1413.70 g/mol. Its IUPAC name is 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.

Molecular Properties

Compound Name5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
PubChem CID155018338
Molecular FormulaC98H56N6O2S2
Molecular Weight1413.70 g/mol
Exact Mass1412.39
IUPAC Name5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline
SMILESc1ccc(-c2nc(-c3cccc(-c4nc5oc6ccccc6c5c5ccccc45)c3)cc(-c3cccc4c3sc3c(-c5cccc(-c6ccc(-c7cc(-c8ccc(-c9cccc(-c%10nc%11oc%12ccccc%12c%11c%11ccccc%10%11)c9)cc8)nc(-c8cccc9c8sc8ccccc89)n7)cc6)c5)cccc34)n2)cc1
InChIInChI=1S/C98H56N6O2S2/c1-2-20-61(21-3-1)95-99-83(65-25-16-27-67(54-65)91-73-32-7-5-30-71(73)89-79-34-9-12-42-86(79)106-98(89)104-91)56-84(102-95)77-39-18-38-76-75-37-17-35-68(92(75)108-93(76)77)64-24-14-22-62(52-64)57-44-48-59(49-45-57)81-55-82(101-96(100-81)80-40-19-36-74-69-28-10-13-43-87(69)107-94(74)80)60-50-46-58(47-51-60)63-23-15-26-66(53-63)90-72-31-6-4-29-70(72)88-78-33-8-11-41-85(78)105-97(88)103-90/h1-56H
InChIKeyTXIZHASFQCQWPE-UHFFFAOYSA-N
XLogP27.23
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001413.70
LogP ≤ 527.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The IUPAC name of 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline (CID 155018338) is 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline.
What is the SMILES notation for 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The canonical SMILES for 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is c1ccc(-c2nc(-c3cccc(-c4nc5oc6ccccc6c5c5ccccc45)c3)cc(-c3cccc4c3sc3c(-c5cccc(-c6ccc(-c7cc(-c8ccc(-c9cccc(-c%10nc%11oc%12ccccc%12c%11c%11ccccc%10%11)c9)cc8)nc(-c8cccc9c8sc8ccccc89)n7)cc6)c5)cccc34)n2)cc1.
What is the InChIKey of 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
The InChIKey is TXIZHASFQCQWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H56N6O2S2/c1-2-20-61(21-3-1)95-99-83(65-25-16-27-67(54-65)91-73-32-7-5-30-71(73)89-79-34-9-12-42-86(79)106-98(89)104-91)56-84(102-95)77-39-18-38-76-75-37-17-35-68(92(75)108-93(76)77)64-24-14-22-62(52-64)57-44-48-59(49-45-57)81-55-82(101-96(100-81)80-40-19-36-74-69-28-10-13-43-87(69)107-94(74)80)60-50-46-58(47-51-60)63-23-15-26-66(53-63)90-72-31-6-4-29-70(72)88-78-33-8-11-41-85(78)105-97(88)103-90/h1-56H.
What are the key properties of 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline?
5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline has a molecular weight of 1413.70 g/mol, XLogP of 27.23, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-[6-[3-[4-[6-[4-[3-([1]benzofuro[2,3-c]isoquinolin-5-yl)phenyl]phenyl]-2-dibenzothiophen-4-ylpyrimidin-4-yl]phenyl]phenyl]dibenzothiophen-4-yl]-2-phenylpyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-c]isoquinoline is sourced from PubChem (CID 155018338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).