13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C55H35N3 — CID 145273139

About 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 145273139) has the molecular formula C55H35N3 and a molecular weight of 737.91 g/mol. Its IUPAC name is 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• PubChem CID: 145273139
• Molecular Formula: C55H35N3
• Molecular Weight: 737.91 g/mol
• Exact Mass: 737.28
• IUPAC Name: 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2cc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1
• InChI: InChI=1S/C55H35N3/c1-3-16-36(17-4-1)49-35-50(57-54(56-49)46-34-38-18-7-8-21-41(38)42-22-9-10-23-43(42)46)37-30-32-40(33-31-37)55(39-19-5-2-6-20-39)47-26-12-14-29-52(47)58-51-28-13-11-24-44(51)45-25-15-27-48(55)53(45)58/h1-35H
• InChIKey: RDNUCFXESAQSIA-UHFFFAOYSA-N
• XLogP: 13.58
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.91
LogP ≤ 5	13.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The IUPAC name of 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 145273139) is 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

What is the SMILES notation for 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The canonical SMILES for 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is c1ccc(-c2cc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)nc(-c3cc4ccccc4c4ccccc34)n2)cc1.

What is the InChIKey of 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

The InChIKey is RDNUCFXESAQSIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3/c1-3-16-36(17-4-1)49-35-50(57-54(56-49)46-34-38-18-7-8-21-41(38)42-22-9-10-23-43(42)46)37-30-32-40(33-31-37)55(39-19-5-2-6-20-39)47-26-12-14-29-52(47)58-51-28-13-11-24-44(51)45-25-15-27-48(55)53(45)58/h1-35H.

What are the key properties of 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?

13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 737.91 g/mol, XLogP of 13.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(2-phenanthren-9-yl-6-phenylpyrimidin-4-yl)phenyl]-13-phenyl-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 145273139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).