13-[4-(6-naphthalen-2-yl-2-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

C51H33N3 — CID 145273065

About 13-[4-(6-naphthalen-2-yl-2-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-(6-naphthalen-2-yl-2-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 145273065) has the molecular formula C51H33N3 and a molecular weight of 687.85 g/mol. Its IUPAC name is 13-[4-(6-naphthalen-2-yl-2-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-(6-naphthalen-2-yl-2-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: 145273065
• Molecular Formula: C51H33N3
• Molecular Weight: 687.85 g/mol
• Exact Mass: 687.27
• IUPAC Name: 13-[4-(6-naphthalen-2-yl-2-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(-c2nc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)cc(-c3ccc4ccccc4c3)n2)cc1
• InChI: InChI=1S/C51H33N3/c1-3-15-36(16-4-1)50-52-45(33-46(53-50)38-27-26-34-14-7-8-17-37(34)32-38)35-28-30-40(31-29-35)51(39-18-5-2-6-19-39)43-22-10-12-25-48(43)54-47-24-11-9-20-41(47)42-21-13-23-44(51)49(42)54/h1-33H
• InChIKey: XOJALUUJOZXXGI-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.85
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 13-[4-(6-naphthalen-2-yl-2-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-(6-naphthalen-2-yl-2-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 145273065) is 13-[4-(6-naphthalen-2-yl-2-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-(6-naphthalen-2-yl-2-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-(6-naphthalen-2-yl-2-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(-c2nc(-c3ccc(C4(c5ccccc5)c5ccccc5-n5c6ccccc6c6cccc4c65)cc3)cc(-c3ccc4ccccc4c3)n2)cc1.

What is the InChIKey of 13-[4-(6-naphthalen-2-yl-2-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 XOJALUUJOZXXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H33N3/c1-3-15-36(16-4-1)50-52-45(33-46(53-50)38-27-26-34-14-7-8-17-37(34)32-38)35-28-30-40(31-29-35)51(39-18-5-2-6-19-39)43-22-10-12-25-48(43)54-47-24-11-9-20-41(47)42-21-13-23-44(51)49(42)54/h1-33H.

What are the key properties of 13-[4-(6-naphthalen-2-yl-2-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-(6-naphthalen-2-yl-2-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 687.85 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(6-naphthalen-2-yl-2-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 145273065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).