9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole

C54H39N5 — CID 168743071

About 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole

9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole (PubChem CID 168743071) has the molecular formula C54H39N5 and a molecular weight of 757.94 g/mol. Its IUPAC name is 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole.

Molecular Properties

• Compound Name: 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole
• PubChem CID: 168743071
• Molecular Formula: C54H39N5
• Molecular Weight: 757.94 g/mol
• Exact Mass: 757.32
• IUPAC Name: 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(ccc6ccc7nn(-c8ccccc8)nc7c65)c4)n3)cc21
• InChI: InChI=1S/C54H39N5/c1-53(2)43-16-10-8-14-39(43)41-25-20-34(29-45(41)53)48-31-49(35-21-26-42-40-15-9-11-17-44(40)54(3,4)46(42)30-35)56-52(55-48)36-22-24-38-33(28-36)19-18-32-23-27-47-51(50(32)38)58-59(57-47)37-12-6-5-7-13-37/h5-31H,1-4H3
• InChIKey: QENKLFYFELRGFG-UHFFFAOYSA-N
• XLogP: 13.13
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.94
LogP ≤ 5	13.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole?

The IUPAC name of 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole (CID 168743071) is 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole.

What is the SMILES notation for 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole?

The canonical SMILES for 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)nc(-c4ccc5c(ccc6ccc7nn(-c8ccccc8)nc7c65)c4)n3)cc21.

What is the InChIKey of 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole?

The InChIKey is QENKLFYFELRGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N5/c1-53(2)43-16-10-8-14-39(43)41-25-20-34(29-45(41)53)48-31-49(35-21-26-42-40-15-9-11-17-44(40)54(3,4)46(42)30-35)56-52(55-48)36-22-24-38-33(28-36)19-18-32-23-27-47-51(50(32)38)58-59(57-47)37-12-6-5-7-13-37/h5-31H,1-4H3.

What are the key properties of 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole?

9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole has a molecular weight of 757.94 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4,6-bis(9,9-dimethylfluoren-2-yl)pyrimidin-2-yl]-2-phenylnaphtho[1,2-e]benzotriazole is sourced from PubChem (CID 168743071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).