3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline

C62H40N4 — CID 58233491

About 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline

3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline (PubChem CID 58233491) has the molecular formula C62H40N4 and a molecular weight of 841.03 g/mol. Its IUPAC name is 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline.

Molecular Properties

• Compound Name: 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline
• PubChem CID: 58233491
• Molecular Formula: C62H40N4
• Molecular Weight: 841.03 g/mol
• Exact Mass: 840.33
• IUPAC Name: 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline
• SMILES: CC1(C)c2cc3c(cc2C(C)(C)c2cc4c(cc21)-c1cc(-c2cnc5c(ccc6cccnc65)c2)cc2cccc-4c12)-c1cc(-c2cnc4c(ccc5cccnc54)c2)cc2cccc-3c12
• InChI: InChI=1S/C62H40N4/c1-61(2)51-27-45-43-13-5-9-35-21-40(42-24-38-18-16-34-12-8-20-64-58(34)60(38)66-32-42)26-50(55(35)43)48(45)30-54(51)62(3,4)52-28-46-44-14-6-10-36-22-39(25-49(56(36)44)47(46)29-53(52)61)41-23-37-17-15-33-11-7-19-63-57(33)59(37)65-31-41/h5-32H,1-4H3
• InChIKey: ZZQODXXRSHBDGB-UHFFFAOYSA-N
• XLogP: 15.78
• TPSA: 51.56 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.03
LogP ≤ 5	15.78
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 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline?

The IUPAC name of 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline (CID 58233491) is 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline.

What is the SMILES notation for 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline?

The canonical SMILES for 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline is CC1(C)c2cc3c(cc2C(C)(C)c2cc4c(cc21)-c1cc(-c2cnc5c(ccc6cccnc65)c2)cc2cccc-4c12)-c1cc(-c2cnc4c(ccc5cccnc54)c2)cc2cccc-3c12.

What is the InChIKey of 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline?

The InChIKey is ZZQODXXRSHBDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4/c1-61(2)51-27-45-43-13-5-9-35-21-40(42-24-38-18-16-34-12-8-20-64-58(34)60(38)66-32-42)26-50(55(35)43)48(45)30-54(51)62(3,4)52-28-46-44-14-6-10-36-22-39(25-49(56(36)44)47(46)29-53(52)61)41-23-37-17-15-33-11-7-19-63-57(33)59(37)65-31-41/h5-32H,1-4H3.

What are the key properties of 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline?

3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline has a molecular weight of 841.03 g/mol, XLogP of 15.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5,5,21,21-tetramethyl-27-(1,10-phenanthrolin-3-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9(34),10,12,14,16,18,23,25(33),26,28,30-hexadecaenyl]-1,10-phenanthroline is sourced from PubChem (CID 58233491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).