6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

C43H41AlCl4N4O3 — CID 21051678

IUPAC6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
SMILESCc1ccc2c(Cl)cc(Cl)c(O[Al](Oc3ccc(CNCCCCCCC4CC5C=CC4C5)c4cccnc34)Oc3c(Cl)cc(Cl)c4ccc(C)nc34)c2n1
InChIInChI=1S/C23H30N2O.2C10H7Cl2NO.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*2-4,14H,1H3;/q;;;+3/p-3
InChIKeyJHGQIQSOMPNQJR-UHFFFAOYSA-K
MW830.62 g/mol
LogP12.34
Rot. Bonds15

About 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine

6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (PubChem CID 21051678) has the molecular formula C43H41AlCl4N4O3 and a molecular weight of 830.62 g/mol. Its IUPAC name is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.

Molecular Properties

Compound Name6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
PubChem CID21051678
Molecular FormulaC43H41AlCl4N4O3
Molecular Weight830.62 g/mol
Exact Mass828.17
IUPAC Name6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
SMILESCc1ccc2c(Cl)cc(Cl)c(O[Al](Oc3ccc(CNCCCCCCC4CC5C=CC4C5)c4cccnc34)Oc3c(Cl)cc(Cl)c4ccc(C)nc34)c2n1
InChIInChI=1S/C23H30N2O.2C10H7Cl2NO.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*2-4,14H,1H3;/q;;;+3/p-3
InChIKeyJHGQIQSOMPNQJR-UHFFFAOYSA-K
XLogP12.34
TPSA78.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.62
LogP ≤ 512.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine with MolForge

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Related Compounds

CID 58090172
CID 58090172
Tetrakis(5,7-dichloroquinolin-8-olate);dysprosium(3+);tetraethylazanium
CID 139051209
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloroquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051654
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051665
CID 21051667
CID 21051667
6-(2-bicyclo[2.2.2]oct-5-enyl)-N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051668
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5-chloro-4-phenylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine
CID 21051673
CID 21051679
CID 21051679
N-[[8-di(quinolin-8-yloxy)alumanyloxyquinolin-5-yl]methyl]-6-[4-ethenyl-2-[3-(3-ethenyl-4-nonylcyclopentyl)propa-1,2-dienyl]cyclopentyl]hexan-1-amine
CID 21051683
(5,7-Dichloro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5,7-dichloroquinolin-8-yl)oxy]alumane
CID 59288628
Bis[(5,7-dichloroquinolin-8-yl)oxy]-quinolin-8-yloxyalumane
CID 140661111
Bis[(5,7-dichloroquinolin-8-yl)oxy]-quinolin-8-yloxygallane
CID 140661112

Frequently Asked Questions

What is the IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
The IUPAC name of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine (CID 21051678) is 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine.
What is the SMILES notation for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
The canonical SMILES for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is Cc1ccc2c(Cl)cc(Cl)c(O[Al](Oc3ccc(CNCCCCCCC4CC5C=CC4C5)c4cccnc34)Oc3c(Cl)cc(Cl)c4ccc(C)nc34)c2n1.
What is the InChIKey of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
The InChIKey is JHGQIQSOMPNQJR-UHFFFAOYSA-K. The full InChI is InChI=1S/C23H30N2O.2C10H7Cl2NO.Al/c26-22-11-10-20(21-7-5-13-25-23(21)22)16-24-12-4-2-1-3-6-18-14-17-8-9-19(18)15-17;2*1-5-2-3-6-7(11)4-8(12)10(14)9(6)13-5;/h5,7-11,13,17-19,24,26H,1-4,6,12,14-16H2;2*2-4,14H,1H3;/q;;;+3/p-3.
What are the key properties of 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine?
6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine has a molecular weight of 830.62 g/mol, XLogP of 12.34, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-bicyclo[2.2.1]hept-5-enyl)-N-[[8-bis[(5,7-dichloro-2-methylquinolin-8-yl)oxy]alumanyloxyquinolin-5-yl]methyl]hexan-1-amine is sourced from PubChem (CID 21051678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).