12-[4-(4,6-diphenylpyrimidin-2-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

C46H29N3 — CID 118449649

About 12-[4-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-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 118449649) has the molecular formula C46H29N3 and a molecular weight of 623.76 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-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: 118449649
• Molecular Formula: C46H29N3
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.24
• IUPAC Name: 12-[4-(4,6-diphenylpyrimidin-2-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: c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C46H29N3/c1-3-15-32(16-4-1)39-29-40(33-17-5-2-6-18-33)48-46(47-39)38-25-28-41(37-22-12-11-21-36(37)38)49-42-26-23-30-13-7-9-19-34(30)44(42)45-35-20-10-8-14-31(35)24-27-43(45)49/h1-29H
• InChIKey: RVOIGXHBOFHCFI-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-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 118449649) is 12-[4-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-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 c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)c4ccccc34)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-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 RVOIGXHBOFHCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N3/c1-3-15-32(16-4-1)39-29-40(33-17-5-2-6-18-33)48-46(47-39)38-25-28-41(37-22-12-11-21-36(37)38)49-42-26-23-30-13-7-9-19-34(30)44(42)45-35-20-10-8-14-31(35)24-27-43(45)49/h1-29H.

What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-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-(4,6-diphenylpyrimidin-2-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 623.76 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenylpyrimidin-2-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 118449649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).