2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline

C62H82N4 — CID 53324251

IUPAC2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)c(CCCCCN3CCc4ccccc4C3)cc1CCCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C62H82N4/c1(17-37-63-41-33-51-21-9-13-29-59(51)47-63)5-25-55-45-57(27-7-3-19-39-65-43-35-53-23-11-15-31-61(53)49-65)58(28-8-4-20-40-66-44-36-54-24-12-16-32-62(54)50-66)46-56(55)26-6-2-18-38-64-42-34-52-22-10-14-30-60(52)48-64/h9-16,21-24,29-32,45-46H,1-8,17-20,25-28,33-44,47-50H2
InChIKeyKTHOUICBVFUICX-UHFFFAOYSA-N
MW883.37 g/mol
LogP12.77
Rot. Bonds24

About 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline

2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline (PubChem CID 53324251) has the molecular formula C62H82N4 and a molecular weight of 883.37 g/mol. Its IUPAC name is 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline
PubChem CID53324251
Molecular FormulaC62H82N4
Molecular Weight883.37 g/mol
Exact Mass882.65
IUPAC Name2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline
SMILESc1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)c(CCCCCN3CCc4ccccc4C3)cc1CCCCCN1CCc3ccccc3C1)C2
InChIInChI=1S/C62H82N4/c1(17-37-63-41-33-51-21-9-13-29-59(51)47-63)5-25-55-45-57(27-7-3-19-39-65-43-35-53-23-11-15-31-61(53)49-65)58(28-8-4-20-40-66-44-36-54-24-12-16-32-62(54)50-66)46-56(55)26-6-2-18-38-64-42-34-52-22-10-14-30-60(52)48-64/h9-16,21-24,29-32,45-46H,1-8,17-20,25-28,33-44,47-50H2
InChIKeyKTHOUICBVFUICX-UHFFFAOYSA-N
XLogP12.77
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.37
LogP ≤ 512.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3,5-tris(5-(3,4-dihydroisoquinolin-2(1H)-yl)pentyl)benzene
CID 53325882
1-Methyl-4-[[10-[(4-methylpiperazin-1-yl)methyl]anthracen-9-yl]methyl]piperazine
CID 13841477
7,18-Bis(2-piperidin-1-ylethyl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene
CID 44421796
1-Methyl-4-[1-(4-methylphenyl)-2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]ethyl]piperazine
CID 44423441
1-Methyl-4-[2-[4-(4-naphthalen-1-ylbutyl)piperazin-1-yl]-1-(4-phenylphenyl)ethyl]piperazine
CID 44423443
(4aR,10bR)-3-(naphthalen-2-ylmethyl)-2,4,4a,5,6,10b-hexahydro-1H-benzo[f]isoquinoline;hydrochloride
CID 45260528
2-methyl-6-(4-phenylphenyl)-3,4-dihydro-1H-isoquinoline
CID 166628798
7,8-Dimethyl-4-phenyl-2-(2-phenylethyl)-1,2,3,4-tetrahydroisoquinoline
CID 24901522
1-(1-Naphthylmethyl)-4-[1-(1-naphthylmethyl)-4-piperidyl]piperidine
CID 364095
1-(Naphthalen-2-ylmethyl)-4-[1-(naphthalen-2-ylmethyl)piperidin-4-yl]piperidine
CID 393914
(5R,6R,9R,13S)-7-(anthracen-9-ylmethyl)-6-[4,4-bis(4-fluorophenyl)but-3-enyl]-1,7-diazatricyclo[7.3.1.05,13]tridecane
CID 118716771
2-methyl-6-naphthalen-2-yl-3,4-dihydro-1H-isoquinoline
CID 166633243

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline (CID 53324251) is 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline is c1ccc2c(c1)CCN(CCCCCc1cc(CCCCCN3CCc4ccccc4C3)c(CCCCCN3CCc4ccccc4C3)cc1CCCCCN1CCc3ccccc3C1)C2.
What is the InChIKey of 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
The InChIKey is KTHOUICBVFUICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H82N4/c1(17-37-63-41-33-51-21-9-13-29-59(51)47-63)5-25-55-45-57(27-7-3-19-39-65-43-35-53-23-11-15-31-61(53)49-65)58(28-8-4-20-40-66-44-36-54-24-12-16-32-62(54)50-66)46-56(55)26-6-2-18-38-64-42-34-52-22-10-14-30-60(52)48-64/h9-16,21-24,29-32,45-46H,1-8,17-20,25-28,33-44,47-50H2.
What are the key properties of 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline?
2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline has a molecular weight of 883.37 g/mol, XLogP of 12.77, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2,4,5-tris[5-(3,4-dihydro-1H-isoquinolin-2-yl)pentyl]phenyl]pentyl]-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 53324251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).