4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one

C64H43N5O2 — CID 153461235

About 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one

4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one (PubChem CID 153461235) has the molecular formula C64H43N5O2 and a molecular weight of 914.08 g/mol. Its IUPAC name is 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one.

Molecular Properties

• Compound Name: 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one
• PubChem CID: 153461235
• Molecular Formula: C64H43N5O2
• Molecular Weight: 914.08 g/mol
• Exact Mass: 913.34
• IUPAC Name: 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one
• SMILES: Cc1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C)ccc32)c2oc(=O)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1-n1c2ccccc2c2cc(C)ccc21
• InChI: InChI=1S/C64H43N5O2/c1-38-26-29-55-46(32-38)43-20-10-13-23-52(43)67(55)58-37-59(68-53-24-14-11-21-44(53)47-33-39(2)27-30-56(47)68)63-61(62(58)69-54-25-15-12-22-45(54)48-34-40(3)28-31-57(48)69)49(35-60(70)71-63)51-36-50(41-16-6-4-7-17-41)65-64(66-51)42-18-8-5-9-19-42/h4-37H,1-3H3
• InChIKey: XGPRUBRKQFYXBO-UHFFFAOYSA-N
• XLogP: 15.80
• TPSA: 70.78 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.08
LogP ≤ 5	15.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one?

The IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one (CID 153461235) is 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one.

What is the SMILES notation for 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one?

The canonical SMILES for 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one is Cc1ccc2c(c1)c1ccccc1n2-c1cc(-n2c3ccccc3c3cc(C)ccc32)c2oc(=O)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2c1-n1c2ccccc2c2cc(C)ccc21.

What is the InChIKey of 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one?

The InChIKey is XGPRUBRKQFYXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N5O2/c1-38-26-29-55-46(32-38)43-20-10-13-23-52(43)67(55)58-37-59(68-53-24-14-11-21-44(53)47-33-39(2)27-30-56(47)68)63-61(62(58)69-54-25-15-12-22-45(54)48-34-40(3)28-31-57(48)69)49(35-60(70)71-63)51-36-50(41-16-6-4-7-17-41)65-64(66-51)42-18-8-5-9-19-42/h4-37H,1-3H3.

What are the key properties of 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one?

4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one has a molecular weight of 914.08 g/mol, XLogP of 15.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-diphenylpyrimidin-4-yl)-5,6,8-tris(3-methylcarbazol-9-yl)chromen-2-one is sourced from PubChem (CID 153461235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).