12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene

C52H33N3O — CID 156553604

About 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene

12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene (PubChem CID 156553604) has the molecular formula C52H33N3O and a molecular weight of 715.86 g/mol. Its IUPAC name is 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
• PubChem CID: 156553604
• Molecular Formula: C52H33N3O
• Molecular Weight: 715.86 g/mol
• Exact Mass: 715.26
• IUPAC Name: 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene
• SMILES: C1=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3oc4cc5ccccc5cc4c23)CC1
• InChI: InChI=1S/C52H33N3O/c1-3-15-34(16-4-1)42-31-43(35-17-5-2-6-18-35)54-52(53-42)40-25-28-46(50-41-29-36-19-7-8-20-37(36)30-47(41)56-51(40)50)55-44-26-23-32-13-9-11-21-38(32)48(44)49-39-22-12-10-14-33(39)24-27-45(49)55/h1-9,11-13,15-31H,10,14H2
• InChIKey: RLGRWTVEXGGGID-UHFFFAOYSA-N
• XLogP: 13.74
• TPSA: 43.85 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.86
LogP ≤ 5	13.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?

The IUPAC name of 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene (CID 156553604) is 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene.

What is the SMILES notation for 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?

The canonical SMILES for 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene is C1=Cc2c(ccc3c2c2c4ccccc4ccc2n3-c2ccc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c3oc4cc5ccccc5cc4c23)CC1.

What is the InChIKey of 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?

The InChIKey is RLGRWTVEXGGGID-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3O/c1-3-15-34(16-4-1)42-31-43(35-17-5-2-6-18-35)54-52(53-42)40-25-28-46(50-41-29-36-19-7-8-20-37(36)30-47(41)56-51(40)50)55-44-26-23-32-13-9-11-21-38(32)48(44)49-39-22-12-10-14-33(39)24-27-45(49)55/h1-9,11-13,15-31H,10,14H2.

What are the key properties of 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene?

12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene has a molecular weight of 715.86 g/mol, XLogP of 13.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenylpyrimidin-2-yl)naphtho[2,3-b][1]benzofuran-1-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16(21),19-nonaene is sourced from PubChem (CID 156553604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).