12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C50H29N3 — CID 146360498

About 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 146360498) has the molecular formula C50H29N3 and a molecular weight of 671.80 g/mol. Its IUPAC name is 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 146360498
• Molecular Formula: C50H29N3
• Molecular Weight: 671.80 g/mol
• Exact Mass: 671.24
• IUPAC Name: 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c5ccccc45)n3)ccc2c#1
• InChI: InChI=1S/C50H29N3/c1-2-15-35(16-3-1)43-31-44(52-50(51-43)37-23-22-32-12-4-5-17-36(32)30-37)41-26-29-45(42-21-11-10-20-40(41)42)53-46-27-24-33-13-6-8-18-38(33)48(46)49-39-19-9-7-14-34(39)25-28-47(49)53/h1-3,5-11,13-31H
• InChIKey: NGRRLLHEKMIVGN-UHFFFAOYSA-N
• XLogP: 12.79
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.80
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 146360498) is 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc2cc(-c3nc(-c4ccccc4)cc(-c4ccc(-n5c6ccc7ccccc7c6c6c7ccccc7ccc65)c5ccccc45)n3)ccc2c#1.

What is the InChIKey of 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is NGRRLLHEKMIVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H29N3/c1-2-15-35(16-3-1)43-31-44(52-50(51-43)37-23-22-32-12-4-5-17-36(32)30-37)41-26-29-45(42-21-11-10-20-40(41)42)53-46-27-24-33-13-6-8-18-38(33)48(46)49-39-19-9-7-14-34(39)25-28-47(49)53/h1-3,5-11,13-31H.

What are the key properties of 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 671.80 g/mol, XLogP of 12.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[2-(5,6-didehydronaphthalen-2-yl)-6-phenylpyrimidin-4-yl]naphthalen-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 146360498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).