11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline

C43H28N2 — CID 121368489

IUPAC11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline
SMILESCC1(C)c2ccc(-c3ccc4c5ccccc5c5cccnc5c4n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C43H28N2/c1-43(2)38-19-17-25(40-20-18-33-29-13-6-5-12-28(29)32-16-9-21-44-41(32)42(33)45-40)22-36(38)37-23-34-30-14-7-3-10-26(30)27-11-4-8-15-31(27)35(34)24-39(37)43/h3-24H,1-2H3
InChIKeyOBQJXNNGZONUDO-UHFFFAOYSA-N
MW572.71 g/mol
LogP11.37
Rot. Bonds1

About 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline

11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline (PubChem CID 121368489) has the molecular formula C43H28N2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline.

Molecular Properties

Compound Name11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline
PubChem CID121368489
Molecular FormulaC43H28N2
Molecular Weight572.71 g/mol
Exact Mass572.23
IUPAC Name11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline
SMILESCC1(C)c2ccc(-c3ccc4c5ccccc5c5cccnc5c4n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21
InChIInChI=1S/C43H28N2/c1-43(2)38-19-17-25(40-20-18-33-29-13-6-5-12-28(29)32-16-9-21-44-41(32)42(33)45-40)22-36(38)37-23-34-30-14-7-3-10-26(30)27-11-4-8-15-31(27)35(34)24-39(37)43/h3-24H,1-2H3
InChIKeyOBQJXNNGZONUDO-UHFFFAOYSA-N
XLogP11.37
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.71
LogP ≤ 511.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline with MolForge

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Related Compounds

11-[6-(23,23-dimethyl-5-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),17,19,21-dodecaenyl)-3-pyridinyl]benzo[f][1,10]phenanthroline
CID 121368521
2-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)-9-phenyl-1,10-phenanthroline
CID 118260924
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
5-(6-benzo[f][1,10]phenanthrolin-11-yl-2-pyridinyl)-23,23-dimethyl-3,25-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 121368524
4-[9,9-dimethyl-7-[3-[9-(4-pyrimidin-2-ylphenyl)-1,10-phenanthrolin-2-yl]phenyl]fluoren-3-yl]-9-(3-phenanthren-9-ylphenyl)-2-(3-pyrimidin-2-ylphenyl)-1,10-phenanthroline
CID 134175808
3-[4-(9,9-dimethylfluoren-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 118474143
5-(9,9-dimethylfluoren-2-yl)-3,4,6,15-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(14),2(7),3,5,8,10,12,15,17-nonaene
CID 137491058
2,9-bis(9,9-dimethylfluoren-2-yl)-1,10-phenanthroline;6,12-dinaphthalen-2-ylchrysene
CID 160803999
2-(9,9-dimethyl-5-triphenylen-2-ylfluoren-2-yl)-1,10-phenanthroline;2-(9,9-dimethyl-6-triphenylen-2-ylfluoren-2-yl)-1,10-phenanthroline;2-(9,9-diphenyl-5-triphenylen-2-ylfluoren-2-yl)-1,10-phenanthroline;2-(9,9-diphenyl-6-triphenylen-2-ylfluoren-3-yl)-1,10-phenanthroline;2-[3-(4-triphenylen-2-ylphenyl)phenyl]-1,10-phenanthroline;2-[4-(4-triphenylen-2-ylphenyl)phenyl]-1,10-phenanthroline;2-(6-triphenylen-2-yl-9,9'-spirobi[fluorene]-3-yl)-1,10-phenanthroline
CID 159539270
4-(23,23-dimethyl-5-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),17,19,21-dodecaenyl)-6-phenylpyrimidine
CID 118472793
23,23-dimethyl-19-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 140934962
23,23-dimethyl-19-[10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaene
CID 140934970

Frequently Asked Questions

What is the IUPAC name of 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline?
The IUPAC name of 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline (CID 121368489) is 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline.
What is the SMILES notation for 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline?
The canonical SMILES for 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline is CC1(C)c2ccc(-c3ccc4c5ccccc5c5cccnc5c4n3)cc2-c2cc3c4ccccc4c4ccccc4c3cc21.
What is the InChIKey of 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline?
The InChIKey is OBQJXNNGZONUDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2/c1-43(2)38-19-17-25(40-20-18-33-29-13-6-5-12-28(29)32-16-9-21-44-41(32)42(33)45-40)22-36(38)37-23-34-30-14-7-3-10-26(30)27-11-4-8-15-31(27)35(34)24-39(37)43/h3-24H,1-2H3.
What are the key properties of 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline?
11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline has a molecular weight of 572.71 g/mol, XLogP of 11.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(23,23-dimethyl-19-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaenyl)benzo[f][1,10]phenanthroline is sourced from PubChem (CID 121368489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).