2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline

C101H114Cl4N12O3 — CID 162088570

IUPAC2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline
SMILESCCCCCCCCCCCCOc1c(C)c2ccc(-c3ccnc4c(-c5ccc6c(OCCCCCCCCCCCC)c(C)c7ccc(-c8ccnc9c(C)ccnc89)nc7c6n5)ccnc34)nc2c2nc(C)ccc12.CCCCCCCCCCCCOc1c(C)c2ccc(Cl)nc2c2nc(Cl)ccc12.Clc1ccnc2c(Cl)ccnc12
InChIInChI=1S/C68H78N8O2.C25H32Cl2N2O.C8H4Cl2N2/c1-7-9-11-13-15-17-19-21-23-25-43-77-67-47(5)49-29-33-57(74-63(49)65-54(67)28-27-46(4)73-65)52-37-41-72-62-53(38-42-71-61(52)62)58-34-31-55-66(76-58)64-50(48(6)68(55)78-44-26-24-22-20-18-16-14-12-10-8-2)30-32-56(75-64)51-36-40-69-59-45(3)35-39-70-60(51)59;1-3-4-5-6-7-8-9-10-11-12-17-30-25-18(2)19-13-15-21(26)28-23(19)24-20(25)14-16-22(27)29-24;9-5-1-3-11-8-6(10)2-4-12-7(5)8/h27-42H,7-26,43-44H2,1-6H3;13-16H,3-12,17H2,1-2H3;1-4H
InChIKeyZDHHQRLRAUWLFN-UHFFFAOYSA-N
MW1685.92 g/mol
LogP30.23
Rot. Bonds39

About 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline

2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline (PubChem CID 162088570) has the molecular formula C101H114Cl4N12O3 and a molecular weight of 1685.92 g/mol. Its IUPAC name is 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline
PubChem CID162088570
Molecular FormulaC101H114Cl4N12O3
Molecular Weight1685.92 g/mol
Exact Mass1682.79
IUPAC Name2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline
SMILESCCCCCCCCCCCCOc1c(C)c2ccc(-c3ccnc4c(-c5ccc6c(OCCCCCCCCCCCC)c(C)c7ccc(-c8ccnc9c(C)ccnc89)nc7c6n5)ccnc34)nc2c2nc(C)ccc12.CCCCCCCCCCCCOc1c(C)c2ccc(Cl)nc2c2nc(Cl)ccc12.Clc1ccnc2c(Cl)ccnc12
InChIInChI=1S/C68H78N8O2.C25H32Cl2N2O.C8H4Cl2N2/c1-7-9-11-13-15-17-19-21-23-25-43-77-67-47(5)49-29-33-57(74-63(49)65-54(67)28-27-46(4)73-65)52-37-41-72-62-53(38-42-71-61(52)62)58-34-31-55-66(76-58)64-50(48(6)68(55)78-44-26-24-22-20-18-16-14-12-10-8-2)30-32-56(75-64)51-36-40-69-59-45(3)35-39-70-60(51)59;1-3-4-5-6-7-8-9-10-11-12-17-30-25-18(2)19-13-15-21(26)28-23(19)24-20(25)14-16-22(27)29-24;9-5-1-3-11-8-6(10)2-4-12-7(5)8/h27-42H,7-26,43-44H2,1-6H3;13-16H,3-12,17H2,1-2H3;1-4H
InChIKeyZDHHQRLRAUWLFN-UHFFFAOYSA-N
XLogP30.23
TPSA182.37 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds39
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001685.92
LogP ≤ 530.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline with MolForge

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Related Compounds

4-Chloro-3-(2-chloroethyl)-5-methoxy-2-methyl-1,10-phenanthroline
CID 44587498
22,22-Dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
CID 155534290
21-Iodo-22,22-dimethyl-23-oxa-2,8,11,17-tetrazaheptacyclo[16.12.0.03,16.04,9.010,15.019,24.025,30]triaconta-1(18),2,4(9),5,7,10(15),11,13,16,19(24),25,27,29-tridecaene
CID 155568879
5H-Benzo[f]pyrano[2,3-h]quinoxaline, 6,7-dihydro-7,7-dimethyl-
CID 12183429
N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine)
CID 72199317
6,6-Dimethyl-7-oxa-2,16,22,25-tetrazaheptacyclo[15.12.0.03,15.04,8.09,14.018,23.024,29]nonacosa-1,3(15),4(8),9,11,13,16,18(23),19,21,24(29),25,27-tridecaene
CID 155531069
8-[3-[3-Bromo-4-[3,4-dichloro-5-(3-methylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-7-methyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)quinoline
CID 123493868
8-[3-[3-bromo-4-(3,4-dichloro-5-isoquinolin-1-ylisoquinolin-1-yl)isoquinolin-1-yl]isoquinolin-1-yl]-3-fluoro-6-methoxy-1,7-dimethyl-4-quinolin-2-yl-5-(quinolin-2-ylmethyl)-4H-quinoline
CID 123843464
Benzo[f]pyrano[2,3-h]quinoxaline
CID 129834389
4-Chloro-5,6-dihexoxy-3,8-diphenyl-1,10-phenanthroline
CID 20822470
N,N-dimethyl-3-[4-(1,10-phenanthrolin-4-yl)butoxy]aniline;bis(2-pyridin-2-ylpyridine);ruthenium
CID 50921573
6-Methoxy-8-[4-(6-methoxy-5-methylquinolin-8-yl)piperazin-1-yl]-5-methylquinoline
CID 53716974

Frequently Asked Questions

What is the IUPAC name of 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline?
The IUPAC name of 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline (CID 162088570) is 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline.
What is the SMILES notation for 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline?
The canonical SMILES for 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline is CCCCCCCCCCCCOc1c(C)c2ccc(-c3ccnc4c(-c5ccc6c(OCCCCCCCCCCCC)c(C)c7ccc(-c8ccnc9c(C)ccnc89)nc7c6n5)ccnc34)nc2c2nc(C)ccc12.CCCCCCCCCCCCOc1c(C)c2ccc(Cl)nc2c2nc(Cl)ccc12.Clc1ccnc2c(Cl)ccnc12.
What is the InChIKey of 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline?
The InChIKey is ZDHHQRLRAUWLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H78N8O2.C25H32Cl2N2O.C8H4Cl2N2/c1-7-9-11-13-15-17-19-21-23-25-43-77-67-47(5)49-29-33-57(74-63(49)65-54(67)28-27-46(4)73-65)52-37-41-72-62-53(38-42-71-61(52)62)58-34-31-55-66(76-58)64-50(48(6)68(55)78-44-26-24-22-20-18-16-14-12-10-8-2)30-32-56(75-64)51-36-40-69-59-45(3)35-39-70-60(51)59;1-3-4-5-6-7-8-9-10-11-12-17-30-25-18(2)19-13-15-21(26)28-23(19)24-20(25)14-16-22(27)29-24;9-5-1-3-11-8-6(10)2-4-12-7(5)8/h27-42H,7-26,43-44H2,1-6H3;13-16H,3-12,17H2,1-2H3;1-4H.
What are the key properties of 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline?
2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline has a molecular weight of 1685.92 g/mol, XLogP of 30.23, 39 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,9-dichloro-5-dodecoxy-6-methyl-1,10-phenanthroline;4,8-dichloro-1,5-naphthyridine;5-dodecoxy-2-[8-(6-dodecoxy-5,9-dimethyl-1,10-phenanthrolin-2-yl)-1,5-naphthyridin-4-yl]-6-methyl-9-(8-methyl-1,5-naphthyridin-4-yl)-1,10-phenanthroline is sourced from PubChem (CID 162088570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).