9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline

C98H56N6O2S2 — CID 155018987

About 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline

9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline (PubChem CID 155018987) has the molecular formula C98H56N6O2S2 and a molecular weight of 1413.70 g/mol. Its IUPAC name is 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline.

Molecular Properties

• Compound Name: 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
• PubChem CID: 155018987
• Molecular Formula: C98H56N6O2S2
• Molecular Weight: 1413.70 g/mol
• Exact Mass: 1412.39
• IUPAC Name: 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline
• SMILES: c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6oc7cc(-c8ccc(-c9cc(-c%10ccc(-c%11cccc%12c%11sc%11ccccc%11%12)cc%10)nc(-c%10ccc(-c%11nc%12ccccc%12c%12oc%13ccccc%13c%11%12)cc%10)n9)cc8)ccc7c56)cc4)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C98H56N6O2S2/c1-2-16-66(17-3-1)97-103-83(56-84(104-97)76-26-15-25-73-71-19-8-13-31-88(71)108-96(73)76)62-40-32-57(33-41-62)58-36-46-64(47-37-58)92-90-78-53-52-68(54-86(78)106-94(90)75-21-5-10-28-80(75)100-92)59-34-42-61(43-35-59)81-55-82(63-44-38-60(39-45-63)69-23-14-24-72-70-18-7-12-30-87(70)107-95(69)72)102-98(101-81)67-50-48-65(49-51-67)91-89-77-22-6-11-29-85(77)105-93(89)74-20-4-9-27-79(74)99-91/h1-56H
• InChIKey: YGTHZPVFGLQKCD-UHFFFAOYSA-N
• XLogP: 27.23
• TPSA: 103.62 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1413.70
LogP ≤ 5	27.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?

The IUPAC name of 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline (CID 155018987) is 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline.

What is the SMILES notation for 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?

The canonical SMILES for 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline is c1ccc(-c2nc(-c3ccc(-c4ccc(-c5nc6ccccc6c6oc7cc(-c8ccc(-c9cc(-c%10ccc(-c%11cccc%12c%11sc%11ccccc%11%12)cc%10)nc(-c%10ccc(-c%11nc%12ccccc%12c%12oc%13ccccc%13c%11%12)cc%10)n9)cc8)ccc7c56)cc4)cc3)cc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?

The InChIKey is YGTHZPVFGLQKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C98H56N6O2S2/c1-2-16-66(17-3-1)97-103-83(56-84(104-97)76-26-15-25-73-71-19-8-13-31-88(71)108-96(73)76)62-40-32-57(33-41-62)58-36-46-64(47-37-58)92-90-78-53-52-68(54-86(78)106-94(90)75-21-5-10-28-80(75)100-92)59-34-42-61(43-35-59)81-55-82(63-44-38-60(39-45-63)69-23-14-24-72-70-18-7-12-30-87(70)107-95(69)72)102-98(101-81)67-50-48-65(49-51-67)91-89-77-22-6-11-29-85(77)105-93(89)74-20-4-9-27-79(74)99-91/h1-56H.

What are the key properties of 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline?

9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline 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 9-[4-[2-[4-([1]benzofuro[3,2-c]quinolin-6-yl)phenyl]-6-(4-dibenzothiophen-4-ylphenyl)pyrimidin-4-yl]phenyl]-6-[4-[4-(6-dibenzothiophen-4-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-[1]benzofuro[3,2-c]quinoline is sourced from PubChem (CID 155018987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).