2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine

C99H59N5O2S — CID 155304993

About 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine

2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine (PubChem CID 155304993) has the molecular formula C99H59N5O2S and a molecular weight of 1382.66 g/mol. Its IUPAC name is 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine.

Molecular Properties

• Compound Name: 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine
• PubChem CID: 155304993
• Molecular Formula: C99H59N5O2S
• Molecular Weight: 1382.66 g/mol
• Exact Mass: 1381.44
• IUPAC Name: 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine
• SMILES: c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(-c4ccc5c(c4)Oc4cc(-c6cccc(-c7cc(-c8ccc9c(c8)sc8ccccc89)nc(-c8cccc(-c9ccc%10c(c9)Oc9ccccc9C%109c%10ccccc%10-c%10ccccc%109)c8)n7)c6)ccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1
• InChI: InChI=1S/C99H59N5O2S/c1-2-21-60(22-3-1)86-59-89(85-39-16-17-50-100-85)104-97(101-86)70-28-20-25-63(53-70)66-45-49-84-93(56-66)106-92-55-64(43-48-83(92)99(84)79-36-11-6-31-73(79)74-32-7-12-37-80(74)99)61-23-18-26-67(51-61)87-58-88(68-42-46-76-75-33-8-15-41-94(75)107-95(76)57-68)103-96(102-87)69-27-19-24-62(52-69)65-44-47-82-91(54-65)105-90-40-14-13-38-81(90)98(82)77-34-9-4-29-71(77)72-30-5-10-35-78(72)98/h1-59H
• InChIKey: QNBMJCGXORIQAL-UHFFFAOYSA-N
• XLogP: 24.97
• TPSA: 82.91 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.66
LogP ≤ 5	24.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine?

The IUPAC name of 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine (CID 155304993) is 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine.

What is the SMILES notation for 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine?

The canonical SMILES for 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine is c1ccc(-c2cc(-c3ccccn3)nc(-c3cccc(-c4ccc5c(c4)Oc4cc(-c6cccc(-c7cc(-c8ccc9c(c8)sc8ccccc89)nc(-c8cccc(-c9ccc%10c(c9)Oc9ccccc9C%109c%10ccccc%10-c%10ccccc%109)c8)n7)c6)ccc4C54c5ccccc5-c5ccccc54)c3)n2)cc1.

What is the InChIKey of 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine?

The InChIKey is QNBMJCGXORIQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H59N5O2S/c1-2-21-60(22-3-1)86-59-89(85-39-16-17-50-100-85)104-97(101-86)70-28-20-25-63(53-70)66-45-49-84-93(56-66)106-92-55-64(43-48-83(92)99(84)79-36-11-6-31-73(79)74-32-7-12-37-80(74)99)61-23-18-26-67(51-61)87-58-88(68-42-46-76-75-33-8-15-41-94(75)107-95(76)57-68)103-96(102-87)69-27-19-24-62(52-69)65-44-47-82-91(54-65)105-90-40-14-13-38-81(90)98(82)77-34-9-4-29-71(77)72-30-5-10-35-78(72)98/h1-59H.

What are the key properties of 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine?

2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine has a molecular weight of 1382.66 g/mol, XLogP of 24.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[6'-[3-[6-dibenzothiophen-3-yl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]-4-phenyl-6-pyridin-2-ylpyrimidine is sourced from PubChem (CID 155304993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).