14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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

C57H33N3O — CID 146231339

About 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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 146231339) has the molecular formula C57H33N3O and a molecular weight of 775.91 g/mol. Its IUPAC name is 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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: 146231339
• Molecular Formula: C57H33N3O
• Molecular Weight: 775.91 g/mol
• Exact Mass: 775.26
• IUPAC Name: 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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: c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(ccc7ccc(-c8cccc(-c9nc%10ccccc%10c%10c9ccc9c%11ccccc%11oc9%10)c8)cc76)c5)nc4c3n2)cc1
• InChI: InChI=1S/C57H33N3O/c1-2-9-35(10-3-1)49-29-24-36-19-20-37-25-30-50(59-56(37)55(36)58-49)41-23-26-43-40(32-41)22-18-34-17-21-39(33-48(34)43)38-11-8-12-42(31-38)54-47-28-27-45-44-13-5-7-16-52(44)61-57(45)53(47)46-14-4-6-15-51(46)60-54/h1-33H
• InChIKey: XKCSQBYZBNZZJG-UHFFFAOYSA-N
• XLogP: 15.36
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	775.91
LogP ≤ 5	15.36
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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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 146231339) is 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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 c1ccc(-c2ccc3ccc4ccc(-c5ccc6c(ccc7ccc(-c8cccc(-c9nc%10ccccc%10c%10c9ccc9c%11ccccc%11oc9%10)c8)cc76)c5)nc4c3n2)cc1.

What is the InChIKey of 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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 XKCSQBYZBNZZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H33N3O/c1-2-9-35(10-3-1)49-29-24-36-19-20-37-25-30-50(59-56(37)55(36)58-49)41-23-26-43-40(32-41)22-18-34-17-21-39(33-48(34)43)38-11-8-12-42(31-38)54-47-28-27-45-44-13-5-7-16-52(44)61-57(45)53(47)46-14-4-6-15-51(46)60-54/h1-33H.

What are the key properties of 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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 775.91 g/mol, XLogP of 15.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-[7-(9-phenyl-1,10-phenanthrolin-2-yl)phenanthren-3-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 146231339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).