10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

C52H35N3 — CID 139567313

About 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene

10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (PubChem CID 139567313) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• PubChem CID: 139567313
• Molecular Formula: C52H35N3
• Molecular Weight: 701.87 g/mol
• Exact Mass: 701.28
• IUPAC Name: 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene
• SMILES: CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c3)c21
• InChI: InChI=1S/C52H35N3/c1-52(2)42-18-9-8-17-41(42)51-48(52)46(47-40-16-7-6-11-33(40)25-30-45(47)55-51)39-15-10-14-38(31-39)32-19-21-35(22-20-32)44-29-27-37-24-23-36-26-28-43(34-12-4-3-5-13-34)53-49(36)50(37)54-44/h3-31H,1-2H3
• InChIKey: LZTPUYFSAVGWLI-UHFFFAOYSA-N
• XLogP: 13.46
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.87
LogP ≤ 5	13.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The IUPAC name of 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene (CID 139567313) is 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene.

What is the SMILES notation for 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The canonical SMILES for 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is CC1(C)c2ccccc2-c2nc3ccc4ccccc4c3c(-c3cccc(-c4ccc(-c5ccc6ccc7ccc(-c8ccccc8)nc7c6n5)cc4)c3)c21.

What is the InChIKey of 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

The InChIKey is LZTPUYFSAVGWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-52(2)42-18-9-8-17-41(42)51-48(52)46(47-40-16-7-6-11-33(40)25-30-45(47)55-51)39-15-10-14-38(31-39)32-19-21-35(22-20-32)44-29-27-37-24-23-36-26-28-43(34-12-4-3-5-13-34)53-49(36)50(37)54-44/h3-31H,1-2H3.

What are the key properties of 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene?

10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene has a molecular weight of 701.87 g/mol, XLogP of 13.46, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10-dimethyl-12-[3-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-2-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1(13),2,4,6,8,11,14,16,18,20-decaene is sourced from PubChem (CID 139567313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).