2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium

C54H82N6O2Sm-2 — CID 139167926

IUPAC2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
SMILESCN1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])CCN(C)CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])CC1.Cc1ccnc(-c2cc(C)ccn2)c1.[Sm]
InChIInChI=1S/C42H72N4O2.C12H12N2.Sm/c1-39(2,3)33-25-31(37(47)35(27-33)41(7,8)9)29-45-19-15-17-44(14)22-24-46(20-16-18-43(13)21-23-45)30-32-26-34(40(4,5)6)28-36(38(32)48)42(10,11)12;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;/h25-28,47-48H,15-24,29-30H2,1-14H3;3-8H,1-2H3;/p-2
InChIKeyUZAKEIFIDHGTOT-UHFFFAOYSA-L
MW997.65 g/mol
LogP9.75
Rot. Bonds5

About 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium

2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium (PubChem CID 139167926) has the molecular formula C54H82N6O2Sm-2 and a molecular weight of 997.65 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
PubChem CID139167926
Molecular FormulaC54H82N6O2Sm-2
Molecular Weight997.65 g/mol
Exact Mass998.57
IUPAC Name2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium
SMILESCN1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])CCN(C)CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])CC1.Cc1ccnc(-c2cc(C)ccn2)c1.[Sm]
InChIInChI=1S/C42H72N4O2.C12H12N2.Sm/c1-39(2,3)33-25-31(37(47)35(27-33)41(7,8)9)29-45-19-15-17-44(14)22-24-46(20-16-18-43(13)21-23-45)30-32-26-34(40(4,5)6)28-36(38(32)48)42(10,11)12;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;/h25-28,47-48H,15-24,29-30H2,1-14H3;3-8H,1-2H3;/p-2
InChIKeyUZAKEIFIDHGTOT-UHFFFAOYSA-L
XLogP9.75
TPSA84.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.65
LogP ≤ 59.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium?
The IUPAC name of 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium (CID 139167926) is 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium.
What is the SMILES notation for 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium?
The canonical SMILES for 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium is CN1CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])CCN(C)CCCN(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2[O-])CC1.Cc1ccnc(-c2cc(C)ccn2)c1.[Sm].
What is the InChIKey of 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium?
The InChIKey is UZAKEIFIDHGTOT-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H72N4O2.C12H12N2.Sm/c1-39(2,3)33-25-31(37(47)35(27-33)41(7,8)9)29-45-19-15-17-44(14)22-24-46(20-16-18-43(13)21-23-45)30-32-26-34(40(4,5)6)28-36(38(32)48)42(10,11)12;1-9-3-5-13-11(7-9)12-8-10(2)4-6-14-12;/h25-28,47-48H,15-24,29-30H2,1-14H3;3-8H,1-2H3;/p-2.
What are the key properties of 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium?
2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium has a molecular weight of 997.65 g/mol, XLogP of 9.75, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[[8-[(3,5-ditert-butyl-2-oxidophenyl)methyl]-4,11-dimethyl-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenolate;4-methyl-2-(4-methyl-2-pyridinyl)pyridine;samarium is sourced from PubChem (CID 139167926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).