14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C39H27N3 — CID 90324728

About 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 90324728) has the molecular formula C39H27N3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 90324728
• Molecular Formula: C39H27N3
• Molecular Weight: 537.67 g/mol
• Exact Mass: 537.22
• IUPAC Name: 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2ccc3ccc4cccnc4c3n2)c1
• InChI: InChI=1S/C39H27N3/c1-39(2)30-14-5-3-12-28(30)35-31(39)19-21-34-36(35)29-13-4-6-15-33(29)42(34)27-11-7-9-26(23-27)32-20-18-25-17-16-24-10-8-22-40-37(24)38(25)41-32/h3-23H,1-2H3
• InChIKey: OSSPCRMGGMQYFQ-UHFFFAOYSA-N
• XLogP: 9.85
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.67
LogP ≤ 5	9.85
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 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 90324728) is 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is CC1(C)c2ccccc2-c2c1ccc1c2c2ccccc2n1-c1cccc(-c2ccc3ccc4cccnc4c3n2)c1.

What is the InChIKey of 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is OSSPCRMGGMQYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H27N3/c1-39(2)30-14-5-3-12-28(30)35-31(39)19-21-34-36(35)29-13-4-6-15-33(29)42(34)27-11-7-9-26(23-27)32-20-18-25-17-16-24-10-8-22-40-37(24)38(25)41-32/h3-23H,1-2H3.

What are the key properties of 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 537.67 g/mol, XLogP of 9.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 14,14-dimethyl-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-9-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 90324728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).