2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C51H41N5 — CID 129099099

About 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 129099099) has the molecular formula C51H41N5 and a molecular weight of 723.92 g/mol. Its IUPAC name is 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• PubChem CID: 129099099
• Molecular Formula: C51H41N5
• Molecular Weight: 723.92 g/mol
• Exact Mass: 723.34
• IUPAC Name: 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
• SMILES: C1=C(c2ccccc2)NC(c2ccc(-c3c(C4NC(c5ccccc5)=NC(c5ccccc5)N4)c4ccccc4c4ccccc34)cc2)NC1c1ccccc1
• InChI: InChI=1S/C51H41N5/c1-5-17-34(18-6-1)44-33-45(35-19-7-2-8-20-35)53-48(52-44)39-31-29-36(30-32-39)46-42-27-15-13-25-40(42)41-26-14-16-28-43(41)47(46)51-55-49(37-21-9-3-10-22-37)54-50(56-51)38-23-11-4-12-24-38/h1-33,44,48-49,51-53,55H,(H,54,56)
• InChIKey: AZAYBMHUPWOMJL-UHFFFAOYSA-N
• XLogP: 10.97
• TPSA: 60.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.92
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	4
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 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The IUPAC name of 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 129099099) is 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

What is the SMILES notation for 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The canonical SMILES for 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=C(c2ccccc2)NC(c2ccc(-c3c(C4NC(c5ccccc5)=NC(c5ccccc5)N4)c4ccccc4c4ccccc34)cc2)NC1c1ccccc1.

What is the InChIKey of 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

The InChIKey is AZAYBMHUPWOMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H41N5/c1-5-17-34(18-6-1)44-33-45(35-19-7-2-8-20-35)53-48(52-44)39-31-29-36(30-32-39)46-42-27-15-13-25-40(42)41-26-14-16-28-43(41)47(46)51-55-49(37-21-9-3-10-22-37)54-50(56-51)38-23-11-4-12-24-38/h1-33,44,48-49,51-53,55H,(H,54,56).

What are the key properties of 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?

2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 723.92 g/mol, XLogP of 10.97, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[10-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenanthren-9-yl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 129099099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).