[4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone

C56H48Cl4N10O2 — CID 10629888

IUPAC[4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C56H48Cl4N10O2/c57-39-5-9-43-47(33-39)61-17-13-51(43)65-21-22-66(52-14-18-62-48-34-40(58)6-10-44(48)52)26-30-69(29-25-65)55(71)37-1-2-38(4-3-37)56(72)70-31-27-67(53-15-19-63-49-35-41(59)7-11-45(49)53)23-24-68(28-32-70)54-16-20-64-50-36-42(60)8-12-46(50)54/h1-20,33-36H,21-32H2
InChIKeyQJNRLOJJRGZTPL-UHFFFAOYSA-N
MW1034.88 g/mol
LogP11.43
Rot. Bonds6

About [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone

[4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone (PubChem CID 10629888) has the molecular formula C56H48Cl4N10O2 and a molecular weight of 1034.88 g/mol. Its IUPAC name is [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone.

Molecular Properties

Compound Name[4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone
PubChem CID10629888
Molecular FormulaC56H48Cl4N10O2
Molecular Weight1034.88 g/mol
Exact Mass1032.27
IUPAC Name[4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1
InChIInChI=1S/C56H48Cl4N10O2/c57-39-5-9-43-47(33-39)61-17-13-51(43)65-21-22-66(52-14-18-62-48-34-40(58)6-10-44(48)52)26-30-69(29-25-65)55(71)37-1-2-38(4-3-37)56(72)70-31-27-67(53-15-19-63-49-35-41(59)7-11-45(49)53)23-24-68(28-32-70)54-16-20-64-50-36-42(60)8-12-46(50)54/h1-20,33-36H,21-32H2
InChIKeyQJNRLOJJRGZTPL-UHFFFAOYSA-N
XLogP11.43
TPSA105.14 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.88
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone?
The IUPAC name of [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone (CID 10629888) is [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone.
What is the SMILES notation for [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone?
The canonical SMILES for [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone is O=C(c1ccc(C(=O)N2CCN(c3ccnc4cc(Cl)ccc34)CCN(c3ccnc4cc(Cl)ccc34)CC2)cc1)N1CCN(c2ccnc3cc(Cl)ccc23)CCN(c2ccnc3cc(Cl)ccc23)CC1.
What is the InChIKey of [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone?
The InChIKey is QJNRLOJJRGZTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H48Cl4N10O2/c57-39-5-9-43-47(33-39)61-17-13-51(43)65-21-22-66(52-14-18-62-48-34-40(58)6-10-44(48)52)26-30-69(29-25-65)55(71)37-1-2-38(4-3-37)56(72)70-31-27-67(53-15-19-63-49-35-41(59)7-11-45(49)53)23-24-68(28-32-70)54-16-20-64-50-36-42(60)8-12-46(50)54/h1-20,33-36H,21-32H2.
What are the key properties of [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone?
[4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone has a molecular weight of 1034.88 g/mol, XLogP of 11.43, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonane-1-carbonyl]phenyl]-[4,7-bis(7-chloroquinolin-4-yl)-1,4,7-triazonan-1-yl]methanone is sourced from PubChem (CID 10629888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).