14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

C49H29N3O — CID 129123288

About 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene

14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (PubChem CID 129123288) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• PubChem CID: 129123288
• Molecular Formula: C49H29N3O
• Molecular Weight: 675.79 g/mol
• Exact Mass: 675.23
• IUPAC Name: 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene
• SMILES: c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1
• InChI: InChI=1S/C49H29N3O/c1-3-11-34-27-36(23-17-30(34)9-1)44-29-43(51-49(52-44)37-24-18-31-10-2-4-12-35(31)28-37)32-19-21-33(22-20-32)47-41-26-25-39-38-13-6-8-16-45(38)53-48(39)46(41)40-14-5-7-15-42(40)50-47/h1-29H
• InChIKey: QRMCPLVAXNAGKB-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	675.79
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene (CID 129123288) is 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is c1ccc2cc(-c3cc(-c4ccc(-c5nc6ccccc6c6c5ccc5c7ccccc7oc56)cc4)nc(-c4ccc5ccccc5c4)n3)ccc2c1.

What is the InChIKey of 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

The InChIKey is QRMCPLVAXNAGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-3-11-34-27-36(23-17-30(34)9-1)44-29-43(51-49(52-44)37-24-18-31-10-2-4-12-35(31)28-37)32-19-21-33(22-20-32)47-41-26-25-39-38-13-6-8-16-45(38)53-48(39)46(41)40-14-5-7-15-42(40)50-47/h1-29H.

What are the key properties of 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene?

14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 129123288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).