6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine

C43H29N5O — CID 165382813

About 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine

6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine (PubChem CID 165382813) has the molecular formula C43H29N5O and a molecular weight of 631.74 g/mol. Its IUPAC name is 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

Molecular Properties

• Compound Name: 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine
• PubChem CID: 165382813
• Molecular Formula: C43H29N5O
• Molecular Weight: 631.74 g/mol
• Exact Mass: 631.24
• IUPAC Name: 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine
• SMILES: Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5nonc56)cc4)cc3)nc(-c3ccc(C)cc3)n2)cc1
• InChI: InChI=1S/C43H29N5O/c1-26-7-11-30(12-8-26)38-25-39(46-43(45-38)33-13-9-27(2)10-14-33)31-19-15-28(16-20-31)29-17-21-32(22-18-29)41-35-23-24-37-42(48-49-47-37)40(35)34-5-3-4-6-36(34)44-41/h3-25H,1-2H3
• InChIKey: KFUOIWQGFYMVBV-UHFFFAOYSA-N
• XLogP: 10.67
• TPSA: 77.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.74
LogP ≤ 5	10.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The IUPAC name of 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine (CID 165382813) is 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine.

What is the SMILES notation for 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The canonical SMILES for 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine is Cc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6ccccc6c6c5ccc5nonc56)cc4)cc3)nc(-c3ccc(C)cc3)n2)cc1.

What is the InChIKey of 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

The InChIKey is KFUOIWQGFYMVBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29N5O/c1-26-7-11-30(12-8-26)38-25-39(46-43(45-38)33-13-9-27(2)10-14-33)31-19-15-28(16-20-31)29-17-21-32(22-18-29)41-35-23-24-37-42(48-49-47-37)40(35)34-5-3-4-6-36(34)44-41/h3-25H,1-2H3.

What are the key properties of 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine?

6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine has a molecular weight of 631.74 g/mol, XLogP of 10.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]phenyl]-[1,2,5]oxadiazolo[3,4-k]phenanthridine is sourced from PubChem (CID 165382813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).