2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline

C61H38N6 — CID 121368542

IUPAC2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline
SMILESCC1(C)c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)nc3)cc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)nc5)ccc4c3cc21
InChIInChI=1S/C61H38N6/c1-61(2)51-22-16-40(42-20-24-54(65-34-42)56-26-18-38-14-12-36-8-6-28-63-58(36)60(38)67-56)30-49(51)50-31-47-44-10-4-3-9-43(44)46-29-39(15-21-45(46)48(47)32-52(50)61)41-19-23-53(64-33-41)55-25-17-37-13-11-35-7-5-27-62-57(35)59(37)66-55/h3-34H,1-2H3
InChIKeyLZXISXWPDLIBHF-UHFFFAOYSA-N
MW855.02 g/mol
LogP15.10
Rot. Bonds4

About 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline

2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline (PubChem CID 121368542) has the molecular formula C61H38N6 and a molecular weight of 855.02 g/mol. Its IUPAC name is 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline
PubChem CID121368542
Molecular FormulaC61H38N6
Molecular Weight855.02 g/mol
Exact Mass854.32
IUPAC Name2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline
SMILESCC1(C)c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)nc3)cc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)nc5)ccc4c3cc21
InChIInChI=1S/C61H38N6/c1-61(2)51-22-16-40(42-20-24-54(65-34-42)56-26-18-38-14-12-36-8-6-28-63-58(36)60(38)67-56)30-49(51)50-31-47-44-10-4-3-9-43(44)46-29-39(15-21-45(46)48(47)32-52(50)61)41-19-23-53(64-33-41)55-25-17-37-13-11-35-7-5-27-62-57(35)59(37)66-55/h3-34H,1-2H3
InChIKeyLZXISXWPDLIBHF-UHFFFAOYSA-N
XLogP15.10
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.02
LogP ≤ 515.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline?
The IUPAC name of 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline (CID 121368542) is 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline?
The canonical SMILES for 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline is CC1(C)c2ccc(-c3ccc(-c4ccc5ccc6cccnc6c5n4)nc3)cc2-c2cc3c4ccccc4c4cc(-c5ccc(-c6ccc7ccc8cccnc8c7n6)nc5)ccc4c3cc21.
What is the InChIKey of 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline?
The InChIKey is LZXISXWPDLIBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N6/c1-61(2)51-22-16-40(42-20-24-54(65-34-42)56-26-18-38-14-12-36-8-6-28-63-58(36)60(38)67-56)30-49(51)50-31-47-44-10-4-3-9-43(44)46-29-39(15-21-45(46)48(47)32-52(50)61)41-19-23-53(64-33-41)55-25-17-37-13-11-35-7-5-27-62-57(35)59(37)66-55/h3-34H,1-2H3.
What are the key properties of 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline?
2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline has a molecular weight of 855.02 g/mol, XLogP of 15.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[23,23-dimethyl-5-[6-(1,10-phenanthrolin-2-yl)-3-pyridinyl]-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17(22),18,20-dodecaenyl]-2-pyridinyl]-1,10-phenanthroline is sourced from PubChem (CID 121368542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).