4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine

C140H81N7O4S — CID 146343205

About 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine

4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine (PubChem CID 146343205) has the molecular formula C140H81N7O4S and a molecular weight of 1957.30 g/mol. Its IUPAC name is 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine.

Molecular Properties

• Compound Name: 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine
• PubChem CID: 146343205
• Molecular Formula: C140H81N7O4S
• Molecular Weight: 1957.30 g/mol
• Exact Mass: 1955.61
• IUPAC Name: 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine
• SMILES: c1ccc(-c2cc(-c3ccc4c(c3)sc3cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6Oc6c(-c7nc(-c8cccc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10Oc%10c(-c%11nc(-c%12ccccc%12)cc(-c%12ccc(-c%13cccc%14c%13oc%13ccccc%13%14)cc%12)n%11)cccc%109)c8)cc(-c8ccccn8)n7)cccc65)c34)nc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1
• InChI: InChI=1S/C140H81N7O4S/c1-3-33-83(34-4-1)116-79-118(85-72-70-82(71-73-85)90-45-26-48-96-93-41-11-19-65-122(93)148-131(90)96)144-135(142-116)101-50-30-62-113-133(101)150-124-67-21-17-57-108(124)139(113)105-54-14-9-42-97(105)128-89(44-27-59-110(128)139)86-37-25-38-87(77-86)120-81-121(115-64-23-24-76-141-115)147-137(146-120)102-51-31-63-114-134(102)151-125-68-22-18-58-109(125)140(114)106-55-15-10-43-98(106)129-94(46-28-60-111(129)140)95-47-32-69-126-130(95)99-75-74-88(78-127(99)152-126)119-80-117(84-35-5-2-6-36-84)143-136(145-119)100-49-29-61-112-132(100)149-123-66-20-16-56-107(123)138(112)103-52-12-7-39-91(103)92-40-8-13-53-104(92)138/h1-81H
• InChIKey: LIYSFQYZUSCFHV-UHFFFAOYSA-N
• XLogP: 35.13
• TPSA: 131.06 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.30
LogP ≤ 5	35.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine?

The IUPAC name of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine (CID 146343205) is 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine.

What is the SMILES notation for 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine?

The canonical SMILES for 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3cccc(-c5cccc6c5-c5ccccc5C65c6ccccc6Oc6c(-c7nc(-c8cccc(-c9cccc%10c9-c9ccccc9C%109c%10ccccc%10Oc%10c(-c%11nc(-c%12ccccc%12)cc(-c%12ccc(-c%13cccc%14c%13oc%13ccccc%13%14)cc%12)n%11)cccc%109)c8)cc(-c8ccccn8)n7)cccc65)c34)nc(-c3cccc4c3Oc3ccccc3C43c4ccccc4-c4ccccc43)n2)cc1.

What is the InChIKey of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine?

The InChIKey is LIYSFQYZUSCFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C140H81N7O4S/c1-3-33-83(34-4-1)116-79-118(85-72-70-82(71-73-85)90-45-26-48-96-93-41-11-19-65-122(93)148-131(90)96)144-135(142-116)101-50-30-62-113-133(101)150-124-67-21-17-57-108(124)139(113)105-54-14-9-42-97(105)128-89(44-27-59-110(128)139)86-37-25-38-87(77-86)120-81-121(115-64-23-24-76-141-115)147-137(146-120)102-51-31-63-114-134(102)151-125-68-22-18-58-109(125)140(114)106-55-15-10-43-98(106)129-94(46-28-60-111(129)140)95-47-32-69-126-130(95)99-75-74-88(78-127(99)152-126)119-80-117(84-35-5-2-6-36-84)143-136(145-119)100-49-29-61-112-132(100)149-123-66-20-16-56-107(123)138(112)103-52-12-7-39-91(103)92-40-8-13-53-104(92)138/h1-81H.

What are the key properties of 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine?

4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine has a molecular weight of 1957.30 g/mol, XLogP of 35.13, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-2-[4-[3-[2-[4-[7-(6-phenyl-2-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidin-4-yl)dibenzothiophen-1-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]-6-pyridin-2-ylpyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]pyrimidine is sourced from PubChem (CID 146343205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).