4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol

C102H168N2O10 — CID 102404376

IUPAC4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol
SMILESCCCCCCCCCCCCOc1cc(COc2ncccc2-c2cc(O)c(O)cc2-c2cccnc2OCc2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C102H168N2O10/c1-7-13-19-25-31-37-43-49-55-61-73-107-95-79-87(80-96(108-74-62-56-50-44-38-32-26-20-14-8-2)99(95)111-77-65-59-53-47-41-35-29-23-17-11-5)85-113-101-89(69-67-71-103-101)91-83-93(105)94(106)84-92(91)90-70-68-72-104-102(90)114-86-88-81-97(109-75-63-57-51-45-39-33-27-21-15-9-3)100(112-78-66-60-54-48-42-36-30-24-18-12-6)98(82-88)110-76-64-58-52-46-40-34-28-22-16-10-4/h67-72,79-84,105-106H,7-66,73-78,85-86H2,1-6H3
InChIKeyHYDONYHJKSHIFI-UHFFFAOYSA-N
MW1582.47 g/mol
LogP32.18
Rot. Bonds80

About 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol

4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol (PubChem CID 102404376) has the molecular formula C102H168N2O10 and a molecular weight of 1582.47 g/mol. Its IUPAC name is 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol.

Molecular Properties

Compound Name4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol
PubChem CID102404376
Molecular FormulaC102H168N2O10
Molecular Weight1582.47 g/mol
Exact Mass1581.27
IUPAC Name4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol
SMILESCCCCCCCCCCCCOc1cc(COc2ncccc2-c2cc(O)c(O)cc2-c2cccnc2OCc2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C102H168N2O10/c1-7-13-19-25-31-37-43-49-55-61-73-107-95-79-87(80-96(108-74-62-56-50-44-38-32-26-20-14-8-2)99(95)111-77-65-59-53-47-41-35-29-23-17-11-5)85-113-101-89(69-67-71-103-101)91-83-93(105)94(106)84-92(91)90-70-68-72-104-102(90)114-86-88-81-97(109-75-63-57-51-45-39-33-27-21-15-9-3)100(112-78-66-60-54-48-42-36-30-24-18-12-6)98(82-88)110-76-64-58-52-46-40-34-28-22-16-10-4/h67-72,79-84,105-106H,7-66,73-78,85-86H2,1-6H3
InChIKeyHYDONYHJKSHIFI-UHFFFAOYSA-N
XLogP32.18
TPSA140.08 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds80
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001582.47
LogP ≤ 532.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
The IUPAC name of 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol (CID 102404376) is 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol.
What is the SMILES notation for 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
The canonical SMILES for 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol is CCCCCCCCCCCCOc1cc(COc2ncccc2-c2cc(O)c(O)cc2-c2cccnc2OCc2cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
The InChIKey is HYDONYHJKSHIFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C102H168N2O10/c1-7-13-19-25-31-37-43-49-55-61-73-107-95-79-87(80-96(108-74-62-56-50-44-38-32-26-20-14-8-2)99(95)111-77-65-59-53-47-41-35-29-23-17-11-5)85-113-101-89(69-67-71-103-101)91-83-93(105)94(106)84-92(91)90-70-68-72-104-102(90)114-86-88-81-97(109-75-63-57-51-45-39-33-27-21-15-9-3)100(112-78-66-60-54-48-42-36-30-24-18-12-6)98(82-88)110-76-64-58-52-46-40-34-28-22-16-10-4/h67-72,79-84,105-106H,7-66,73-78,85-86H2,1-6H3.
What are the key properties of 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol?
4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol has a molecular weight of 1582.47 g/mol, XLogP of 32.18, 80 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis[2-[(3,4,5-tridodecoxyphenyl)methoxy]-3-pyridinyl]benzene-1,2-diol is sourced from PubChem (CID 102404376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).