4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine

C58H32N2O2 — CID 126550918

About 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine (PubChem CID 126550918) has the molecular formula C58H32N2O2 and a molecular weight of 788.91 g/mol. Its IUPAC name is 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine.

Molecular Properties

• Compound Name: 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine
• PubChem CID: 126550918
• Molecular Formula: C58H32N2O2
• Molecular Weight: 788.91 g/mol
• Exact Mass: 788.25
• IUPAC Name: 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine
• SMILES: c1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n1)c1ccccc12
• InChI: InChI=1S/C58H32N2O2/c1-7-19-39-33(13-1)25-27-50-52(39)54-41-21-9-4-16-36(41)30-46(56(54)61-50)48-32-49(60-58(59-48)45-29-35-15-3-6-18-38(35)43-23-11-12-24-44(43)45)47-31-37-17-5-10-22-42(37)55-53-40-20-8-2-14-34(40)26-28-51(53)62-57(47)55/h1-32H
• InChIKey: IYNQSOJQPPBUOG-UHFFFAOYSA-N
• XLogP: 16.20
• TPSA: 52.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.91
LogP ≤ 5	16.20
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 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine?

The IUPAC name of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine (CID 126550918) is 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine.

What is the SMILES notation for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine?

The canonical SMILES for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine is c1ccc2c(c1)cc(-c1nc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)cc(-c3cc4ccccc4c4c3oc3ccc5ccccc5c34)n1)c1ccccc12.

What is the InChIKey of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine?

The InChIKey is IYNQSOJQPPBUOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H32N2O2/c1-7-19-39-33(13-1)25-27-50-52(39)54-41-21-9-4-16-36(41)30-46(56(54)61-50)48-32-49(60-58(59-48)45-29-35-15-3-6-18-38(35)43-23-11-12-24-44(43)45)47-31-37-17-5-10-22-42(37)55-53-40-20-8-2-14-34(40)26-28-51(53)62-57(47)55/h1-32H.

What are the key properties of 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine?

4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine has a molecular weight of 788.91 g/mol, XLogP of 16.20, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6-bis(12-oxapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-10-yl)-2-phenanthren-9-ylpyrimidine is sourced from PubChem (CID 126550918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).