4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol

C64H62N12O2 — CID 91576029

IUPAC4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)cc(-c2cc(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C64H62N12O2/c77-63-51(37-73(41-55-17-1-9-25-65-55)42-56-18-2-10-26-66-56)33-49(34-52(63)38-74(43-57-19-3-11-27-67-57)44-58-20-4-12-28-68-58)50-35-53(39-75(45-59-21-5-13-29-69-59)46-60-22-6-14-30-70-60)64(78)54(36-50)40-76(47-61-23-7-15-31-71-61)48-62-24-8-16-32-72-62/h1-36,77-78H,37-48H2
InChIKeyIQCGZUMGXYLUHT-UHFFFAOYSA-N
MW1031.28 g/mol
LogP10.73
Rot. Bonds25

About 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol

4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol (PubChem CID 91576029) has the molecular formula C64H62N12O2 and a molecular weight of 1031.28 g/mol. Its IUPAC name is 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol.

Molecular Properties

Compound Name4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
PubChem CID91576029
Molecular FormulaC64H62N12O2
Molecular Weight1031.28 g/mol
Exact Mass1030.51
IUPAC Name4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol
SMILESOc1c(CN(Cc2ccccn2)Cc2ccccn2)cc(-c2cc(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C64H62N12O2/c77-63-51(37-73(41-55-17-1-9-25-65-55)42-56-18-2-10-26-66-56)33-49(34-52(63)38-74(43-57-19-3-11-27-67-57)44-58-20-4-12-28-68-58)50-35-53(39-75(45-59-21-5-13-29-69-59)46-60-22-6-14-30-70-60)64(78)54(36-50)40-76(47-61-23-7-15-31-71-61)48-62-24-8-16-32-72-62/h1-36,77-78H,37-48H2
InChIKeyIQCGZUMGXYLUHT-UHFFFAOYSA-N
XLogP10.73
TPSA156.54 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds25
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001031.28
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-[6-(4-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091044
3-[3-methyl-5-[3-[(E)-2-phenylethenyl]-5-pyridin-3-yl-2-pyridinyl]-2-pyridinyl]phenol
CID 118352515
4-(2-Phenyl-6-pyridin-4-yl-4-pyridinyl)phenol
CID 136086715
2-Allyl-4-[(3-allyl-4-hydroxy-phenyl)-(2-pyridyl)methyl]phenol
CID 42634112
2-[[3-[(2-Hydroxyphenyl)methyl-(pyridin-2-ylmethyl)amino]propyl-(pyridin-2-ylmethyl)amino]methyl]phenol
CID 44532524
2-[6-(3-Hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
2-[6-(3-Hydroxyphenyl)-4-pyridin-3-yl-2-pyridinyl]phenol
CID 137091041
2,6-Ditert-butyl-4-[(4-butylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155520995
2,6-Ditert-butyl-4-[(4-propan-2-ylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155522425
2,6-Ditert-butyl-4-[(4-ethylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155556957
2,6-Ditert-butyl-4-[(4-methylpiperazin-1-yl)-pyridin-2-ylmethyl]phenol
CID 155563652
3-[6-(5-methyl-6-pyridin-3-yl-3-pyridinyl)-5-[(E)-2-phenylethenyl]-3-pyridinyl]phenol
CID 162661295

Frequently Asked Questions

What is the IUPAC name of 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
The IUPAC name of 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol (CID 91576029) is 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol.
What is the SMILES notation for 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
The canonical SMILES for 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol is Oc1c(CN(Cc2ccccn2)Cc2ccccn2)cc(-c2cc(CN(Cc3ccccn3)Cc3ccccn3)c(O)c(CN(Cc3ccccn3)Cc3ccccn3)c2)cc1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
The InChIKey is IQCGZUMGXYLUHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H62N12O2/c77-63-51(37-73(41-55-17-1-9-25-65-55)42-56-18-2-10-26-66-56)33-49(34-52(63)38-74(43-57-19-3-11-27-67-57)44-58-20-4-12-28-68-58)50-35-53(39-75(45-59-21-5-13-29-69-59)46-60-22-6-14-30-70-60)64(78)54(36-50)40-76(47-61-23-7-15-31-71-61)48-62-24-8-16-32-72-62/h1-36,77-78H,37-48H2.
What are the key properties of 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol?
4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol has a molecular weight of 1031.28 g/mol, XLogP of 10.73, 25 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-4-hydroxyphenyl]-2,6-bis[[bis(pyridin-2-ylmethyl)amino]methyl]phenol is sourced from PubChem (CID 91576029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).