9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane

C92H95ClN8 — CID 159361374

IUPAC9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane
SMILESC.C1CNCCNCCNCCN1.ClCc1c2ccccc2cc2ccccc12.c1ccc2c(CN3CCN(Cc4c5ccccc5cc5ccccc45)CCN(Cc4c5ccccc5cc5ccccc45)CCN(Cc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1
InChIInChI=1S/C68H60N4.C15H11Cl.C8H20N4.CH4/c1-9-25-57-49(17-1)41-50-18-2-10-26-58(50)65(57)45-69-33-35-70(46-66-59-27-11-3-19-51(59)42-52-20-4-12-28-60(52)66)37-39-72(48-68-63-31-15-7-23-55(63)44-56-24-8-16-32-64(56)68)40-38-71(36-34-69)47-67-61-29-13-5-21-53(61)43-54-22-6-14-30-62(54)67;16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;1-2-10-5-6-12-8-7-11-4-3-9-1;/h1-32,41-44H,33-40,45-48H2;1-9H,10H2;9-12H,1-8H2;1H4
InChIKeyLIOUZBKPNGAFAJ-UHFFFAOYSA-N
MW1348.28 g/mol
LogP18.96
Rot. Bonds9

About 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane

9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane (PubChem CID 159361374) has the molecular formula C92H95ClN8 and a molecular weight of 1348.28 g/mol. Its IUPAC name is 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane
PubChem CID159361374
Molecular FormulaC92H95ClN8
Molecular Weight1348.28 g/mol
Exact Mass1346.74
IUPAC Name9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane
SMILESC.C1CNCCNCCNCCN1.ClCc1c2ccccc2cc2ccccc12.c1ccc2c(CN3CCN(Cc4c5ccccc5cc5ccccc45)CCN(Cc4c5ccccc5cc5ccccc45)CCN(Cc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1
InChIInChI=1S/C68H60N4.C15H11Cl.C8H20N4.CH4/c1-9-25-57-49(17-1)41-50-18-2-10-26-58(50)65(57)45-69-33-35-70(46-66-59-27-11-3-19-51(59)42-52-20-4-12-28-60(52)66)37-39-72(48-68-63-31-15-7-23-55(63)44-56-24-8-16-32-64(56)68)40-38-71(36-34-69)47-67-61-29-13-5-21-53(61)43-54-22-6-14-30-62(54)67;16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;1-2-10-5-6-12-8-7-11-4-3-9-1;/h1-32,41-44H,33-40,45-48H2;1-9H,10H2;9-12H,1-8H2;1H4
InChIKeyLIOUZBKPNGAFAJ-UHFFFAOYSA-N
XLogP18.96
TPSA61.08 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001348.28
LogP ≤ 518.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane?
The IUPAC name of 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane (CID 159361374) is 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane is C.C1CNCCNCCNCCN1.ClCc1c2ccccc2cc2ccccc12.c1ccc2c(CN3CCN(Cc4c5ccccc5cc5ccccc45)CCN(Cc4c5ccccc5cc5ccccc45)CCN(Cc4c5ccccc5cc5ccccc45)CC3)c3ccccc3cc2c1.
What is the InChIKey of 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane?
The InChIKey is LIOUZBKPNGAFAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H60N4.C15H11Cl.C8H20N4.CH4/c1-9-25-57-49(17-1)41-50-18-2-10-26-58(50)65(57)45-69-33-35-70(46-66-59-27-11-3-19-51(59)42-52-20-4-12-28-60(52)66)37-39-72(48-68-63-31-15-7-23-55(63)44-56-24-8-16-32-64(56)68)40-38-71(36-34-69)47-67-61-29-13-5-21-53(61)43-54-22-6-14-30-62(54)67;16-10-15-13-7-3-1-5-11(13)9-12-6-2-4-8-14(12)15;1-2-10-5-6-12-8-7-11-4-3-9-1;/h1-32,41-44H,33-40,45-48H2;1-9H,10H2;9-12H,1-8H2;1H4.
What are the key properties of 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane?
9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane has a molecular weight of 1348.28 g/mol, XLogP of 18.96, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(chloromethyl)anthracene;methane;1,4,7,10-tetrakis(anthracen-9-ylmethyl)-1,4,7,10-tetrazacyclododecane;1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 159361374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).