4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C35H21N3 — CID 122469719

About 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 122469719) has the molecular formula C35H21N3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 122469719
• Molecular Formula: C35H21N3
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.17
• IUPAC Name: 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc(-c2nc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)nc3c2-c2ccccc2C3)cc1
• InChI: InChI=1S/C35H21N3/c1-2-9-21(10-3-1)33-32-24-12-5-4-11-22(24)19-29(32)36-35(37-33)23-17-18-26-28-15-8-14-27-25-13-6-7-16-30(25)38(34(27)28)31(26)20-23/h1-18,20H,19H2
• InChIKey: UDQGZDOHOZUFTL-UHFFFAOYSA-N
• XLogP: 8.53
• TPSA: 30.19 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	8.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 122469719) is 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc(-c2nc(-c3ccc4c5cccc6c7ccccc7n(c4c3)c65)nc3c2-c2ccccc2C3)cc1.

What is the InChIKey of 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is UDQGZDOHOZUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3/c1-2-9-21(10-3-1)33-32-24-12-5-4-11-22(24)19-29(32)36-35(37-33)23-17-18-26-28-15-8-14-27-25-13-6-7-16-30(25)38(34(27)28)31(26)20-23/h1-18,20H,19H2.

What are the key properties of 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 483.57 g/mol, XLogP of 8.53, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-phenyl-9H-indeno[2,1-d]pyrimidin-2-yl)-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 122469719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).