2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline

C63H40N2 — CID 121480557

About 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline

2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline (PubChem CID 121480557) has the molecular formula C63H40N2 and a molecular weight of 825.03 g/mol. Its IUPAC name is 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline.

Molecular Properties

• Compound Name: 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline
• PubChem CID: 121480557
• Molecular Formula: C63H40N2
• Molecular Weight: 825.03 g/mol
• Exact Mass: 824.32
• IUPAC Name: 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline
• SMILES: CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)cc5)ccc4c3cc21
• InChI: InChI=1S/C63H40N2/c1-63(2)57-35-53-46-17-9-7-15-44(46)43-14-6-8-16-45(43)51(53)33-55(57)56-34-52-48-19-11-10-18-47(48)50-32-42(26-29-49(50)54(52)36-58(56)63)37-20-22-39(23-21-37)60-31-28-41-25-24-40-27-30-59(38-12-4-3-5-13-38)64-61(40)62(41)65-60/h3-36H,1-2H3
• InChIKey: LFBJWZCGDOMCQG-UHFFFAOYSA-N
• XLogP: 17.01
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.03
LogP ≤ 5	17.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline?

The IUPAC name of 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline (CID 121480557) is 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline.

What is the SMILES notation for 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline?

The canonical SMILES for 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline is CC1(C)c2cc3c4ccccc4c4ccccc4c3cc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7ccc8ccc(-c9ccccc9)nc8c7n6)cc5)ccc4c3cc21.

What is the InChIKey of 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline?

The InChIKey is LFBJWZCGDOMCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H40N2/c1-63(2)57-35-53-46-17-9-7-15-44(46)43-14-6-8-16-45(43)51(53)33-55(57)56-34-52-48-19-11-10-18-47(48)50-32-42(26-29-49(50)54(52)36-58(56)63)37-20-22-39(23-21-37)60-31-28-41-25-24-40-27-30-59(38-12-4-3-5-13-38)64-61(40)62(41)65-60/h3-36H,1-2H3.

What are the key properties of 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline?

2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline has a molecular weight of 825.03 g/mol, XLogP of 17.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(20,20-dimethyl-13-nonacyclo[19.16.0.02,19.04,17.05,10.011,16.023,36.024,29.030,35]heptatriaconta-1(21),2(19),3,5,7,9,11(16),12,14,17,22,24,26,28,30,32,34,36-octadecaenyl)phenyl]-9-phenyl-1,10-phenanthroline is sourced from PubChem (CID 121480557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).