7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine

C112H70N6 — CID 163968251

About 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine

7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine (PubChem CID 163968251) has the molecular formula C112H70N6 and a molecular weight of 1499.83 g/mol. Its IUPAC name is 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine.

Molecular Properties

• Compound Name: 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
• PubChem CID: 163968251
• Molecular Formula: C112H70N6
• Molecular Weight: 1499.83 g/mol
• Exact Mass: 1498.57
• IUPAC Name: 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine
• SMILES: N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc1-2.[C-]#[N+]c1ccc2c(c1)-c1c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)cc4)c3)cccc1C2(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C58H37N3.C54H33N3/c1-59-49-33-34-52-51(37-49)56-50(25-14-26-53(56)58(52,47-21-7-3-8-22-47)48-23-9-4-10-24-48)45-20-13-19-44(35-45)40-27-30-42(31-28-40)57-60-54(41-16-5-2-6-17-41)38-55(61-57)46-32-29-39-15-11-12-18-43(39)36-46;55-34-35-22-28-45-46-29-27-41(32-50(46)54(49(45)30-35)47-20-9-7-18-43(47)44-19-8-10-21-48(44)54)37-25-23-36(24-26-37)40-16-11-17-42(31-40)52-33-51(38-12-3-1-4-13-38)56-53(57-52)39-14-5-2-6-15-39/h2-38H;1-33H
• InChIKey: SNSLXDNZXNQSES-UHFFFAOYSA-N
• XLogP: 27.91
• TPSA: 79.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1499.83
LogP ≤ 5	27.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?

The IUPAC name of 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine (CID 163968251) is 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine.

What is the SMILES notation for 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?

The canonical SMILES for 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine is N#Cc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1cc(-c3ccc(-c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cc3)ccc1-2.[C-]#[N+]c1ccc2c(c1)-c1c(-c3cccc(-c4ccc(-c5nc(-c6ccccc6)cc(-c6ccc7ccccc7c6)n5)cc4)c3)cccc1C2(c1ccccc1)c1ccccc1.

What is the InChIKey of 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?

The InChIKey is SNSLXDNZXNQSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N3.C54H33N3/c1-59-49-33-34-52-51(37-49)56-50(25-14-26-53(56)58(52,47-21-7-3-8-22-47)48-23-9-4-10-24-48)45-20-13-19-44(35-45)40-27-30-42(31-28-40)57-60-54(41-16-5-2-6-17-41)38-55(61-57)46-32-29-39-15-11-12-18-43(39)36-46;55-34-35-22-28-45-46-29-27-41(32-50(46)54(49(45)30-35)47-20-9-7-18-43(47)44-19-8-10-21-48(44)54)37-25-23-36(24-26-37)40-16-11-17-42(31-40)52-33-51(38-12-3-1-4-13-38)56-53(57-52)39-14-5-2-6-15-39/h2-38H;1-33H.

What are the key properties of 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine?

7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine has a molecular weight of 1499.83 g/mol, XLogP of 27.91, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile;2-[4-[3-(6-isocyano-9,9-diphenylfluoren-4-yl)phenyl]phenyl]-4-naphthalen-2-yl-6-phenylpyrimidine is sourced from PubChem (CID 163968251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).