6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol

C42H46N4O2 — CID 137092831

IUPAC6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol
SMILESCCCCCCCCCCCCOc1c(O)c2ccc(-c3cccc4c(C)c[nH]c34)nc2c2nc(-c3cccc4c(C)c[nH]c34)ccc12
InChIInChI=1S/C42H46N4O2/c1-4-5-6-7-8-9-10-11-12-13-24-48-42-34-21-23-36(32-19-15-17-30-28(3)26-44-38(30)32)46-40(34)39-33(41(42)47)20-22-35(45-39)31-18-14-16-29-27(2)25-43-37(29)31/h14-23,25-26,43-44,47H,4-13,24H2,1-3H3
InChIKeyHQTASXMQXFFUCB-UHFFFAOYSA-N
MW638.86 g/mol
LogP11.70
Rot. Bonds14

About 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol

6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol (PubChem CID 137092831) has the molecular formula C42H46N4O2 and a molecular weight of 638.86 g/mol. Its IUPAC name is 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol.

Molecular Properties

Compound Name6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol
PubChem CID137092831
Molecular FormulaC42H46N4O2
Molecular Weight638.86 g/mol
Exact Mass638.36
IUPAC Name6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol
SMILESCCCCCCCCCCCCOc1c(O)c2ccc(-c3cccc4c(C)c[nH]c34)nc2c2nc(-c3cccc4c(C)c[nH]c34)ccc12
InChIInChI=1S/C42H46N4O2/c1-4-5-6-7-8-9-10-11-12-13-24-48-42-34-21-23-36(32-19-15-17-30-28(3)26-44-38(30)32)46-40(34)39-33(41(42)47)20-22-35(45-39)31-18-14-16-29-27(2)25-43-37(29)31/h14-23,25-26,43-44,47H,4-13,24H2,1-3H3
InChIKeyHQTASXMQXFFUCB-UHFFFAOYSA-N
XLogP11.70
TPSA86.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.86
LogP ≤ 511.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

3-{4-[4-(2,3-Dihydro-benzo[1,4]dioxin-6-yl)-piperazin-1-yl]-butyl}-1H-indol-5-ol
CID 11395680
1,4-Dioxino[2,3-f]quinoline,2-[[3,6-dihydro-4-(1H-indol-3-yl)-1(2H)-pyridinyl]methyl]-2,3-dihydro-8-methyl-,(2S)-
CID 9866320
(2R,4aR,9aR)-7-[(E)-2-[4-methoxy-3-(3-methylbut-2-enyl)-1H-indol-6-yl]ethenyl]-1,1,4a-trimethyl-3,4,9,9a-tetrahydro-2H-xanthene-2,5-diol
CID 71744906
5,11-dimethyl-10-(2,2,2-trifluoroethoxy)-6H-pyrido[4,3-b]carbazol-9-ol
CID 370281
6-methoxy-4-methyl-N-(quinolin-8-ylmethyl)-5-[3-(trifluoromethyl)phenoxy]quinolin-8-amine
CID 118707115
8-[(4-Hydroxyphenyl)methylamino]-4-methyl-5-[3-(trifluoromethyl)phenoxy]quinolin-6-ol
CID 118707118
4-[[[5-(3-Fluorophenoxy)-6-methoxy-4-methylquinolin-8-yl]amino]methyl]phenol
CID 118707120
4-[[(6-Methoxy-4-methyl-5-phenoxyquinolin-8-yl)amino]methyl]phenol
CID 118707122
2,5,11-trimethyl-10-(2,2,2-trifluoroethoxy)-6H-pyrido[4,3-b]carbazol-2-ium-9-ol iodide
CID 370279
N4-[6-methoxy-4-methyl-5-[5-(p-tolyl)pentoxy]-8-quinolyl]pentane-1,4-diamine
CID 462018
N4-[6-methoxy-4-methyl-5-[5-(m-tolyl)pentoxy]-8-quinolyl]pentane-1,4-diamine
CID 470995
2-[[4-(1H-indol-3-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]-9-methyl-2,3-dihydro-[1,4]dioxino[2,3-f]quinoline
CID 10112300

Frequently Asked Questions

What is the IUPAC name of 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol?
The IUPAC name of 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol (CID 137092831) is 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol.
What is the SMILES notation for 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol?
The canonical SMILES for 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol is CCCCCCCCCCCCOc1c(O)c2ccc(-c3cccc4c(C)c[nH]c34)nc2c2nc(-c3cccc4c(C)c[nH]c34)ccc12.
What is the InChIKey of 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol?
The InChIKey is HQTASXMQXFFUCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H46N4O2/c1-4-5-6-7-8-9-10-11-12-13-24-48-42-34-21-23-36(32-19-15-17-30-28(3)26-44-38(30)32)46-40(34)39-33(41(42)47)20-22-35(45-39)31-18-14-16-29-27(2)25-43-37(29)31/h14-23,25-26,43-44,47H,4-13,24H2,1-3H3.
What are the key properties of 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol?
6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol has a molecular weight of 638.86 g/mol, XLogP of 11.70, 14 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-dodecoxy-2,9-bis(3-methyl-1H-indol-7-yl)-1,10-phenanthrolin-5-ol is sourced from PubChem (CID 137092831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).