2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol

C143H163N9O7 — CID 159516392

IUPAC2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol
SMILESC/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nn1.C/C=C/c1ccc(-c2ccc(OC(C)=O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.CCCc1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1
InChIInChI=1S/C26H29NO2.2C24H27NO.C23H26N2O.C23H28N2O.C23H26N2O/c1-3-4-18-5-7-24(27-16-18)22-6-8-25(29-17(2)28)23(12-22)26-13-19-9-20(14-26)11-21(10-19)15-26;2*1-2-3-16-4-6-22(25-15-16)20-5-7-23(26)21(11-20)24-12-17-8-18(13-24)10-19(9-17)14-24;1-2-3-19-5-6-21(25-24-19)18-4-7-22(26)20(11-18)23-12-15-8-16(13-23)10-17(9-15)14-23;2*1-2-3-15-13-24-22(25-14-15)19-4-5-21(26)20(9-19)23-10-16-6-17(11-23)8-18(7-16)12-23/h3-8,12,16,19-21H,9-11,13-15H2,1-2H3;2*2-7,11,15,17-19,26H,8-10,12-14H2,1H3;2-7,11,15-17,26H,8-10,12-14H2,1H3;4-5,9,13-14,16-18,26H,2-3,6-8,10-12H2,1H3;2-5,9,13-14,16-18,26H,6-8,10-12H2,1H3/b4-3+;3*3-2+;;3-2+
InChIKeyMBGDADZFBSYJLG-FWNBEOGRSA-N
MW2119.93 g/mol
LogP34.05
Rot. Bonds20

About 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol

2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol (PubChem CID 159516392) has the molecular formula C143H163N9O7 and a molecular weight of 2119.93 g/mol. Its IUPAC name is 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol.

Molecular Properties

Compound Name2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol
PubChem CID159516392
Molecular FormulaC143H163N9O7
Molecular Weight2119.93 g/mol
Exact Mass2118.27
IUPAC Name2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol
SMILESC/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nn1.C/C=C/c1ccc(-c2ccc(OC(C)=O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.CCCc1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1
InChIInChI=1S/C26H29NO2.2C24H27NO.C23H26N2O.C23H28N2O.C23H26N2O/c1-3-4-18-5-7-24(27-16-18)22-6-8-25(29-17(2)28)23(12-22)26-13-19-9-20(14-26)11-21(10-19)15-26;2*1-2-3-16-4-6-22(25-15-16)20-5-7-23(26)21(11-20)24-12-17-8-18(13-24)10-19(9-17)14-24;1-2-3-19-5-6-21(25-24-19)18-4-7-22(26)20(11-18)23-12-15-8-16(13-23)10-17(9-15)14-23;2*1-2-3-15-13-24-22(25-14-15)19-4-5-21(26)20(9-19)23-10-16-6-17(11-23)8-18(7-16)12-23/h3-8,12,16,19-21H,9-11,13-15H2,1-2H3;2*2-7,11,15,17-19,26H,8-10,12-14H2,1H3;2-7,11,15-17,26H,8-10,12-14H2,1H3;4-5,9,13-14,16-18,26H,2-3,6-8,10-12H2,1H3;2-5,9,13-14,16-18,26H,6-8,10-12H2,1H3/b4-3+;3*3-2+;;3-2+
InChIKeyMBGDADZFBSYJLG-FWNBEOGRSA-N
XLogP34.05
TPSA243.46 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds20
Heavy Atoms159
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002119.93
LogP ≤ 534.05
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol?
The IUPAC name of 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol (CID 159516392) is 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol.
What is the SMILES notation for 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol?
The canonical SMILES for 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol is C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1ccc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nn1.C/C=C/c1ccc(-c2ccc(OC(C)=O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.C/C=C/c1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.CCCc1cnc(-c2ccc(O)c(C34CC5CC(CC(C5)C3)C4)c2)nc1.
What is the InChIKey of 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol?
The InChIKey is MBGDADZFBSYJLG-FWNBEOGRSA-N. The full InChI is InChI=1S/C26H29NO2.2C24H27NO.C23H26N2O.C23H28N2O.C23H26N2O/c1-3-4-18-5-7-24(27-16-18)22-6-8-25(29-17(2)28)23(12-22)26-13-19-9-20(14-26)11-21(10-19)15-26;2*1-2-3-16-4-6-22(25-15-16)20-5-7-23(26)21(11-20)24-12-17-8-18(13-24)10-19(9-17)14-24;1-2-3-19-5-6-21(25-24-19)18-4-7-22(26)20(11-18)23-12-15-8-16(13-23)10-17(9-15)14-23;2*1-2-3-15-13-24-22(25-14-15)19-4-5-21(26)20(9-19)23-10-16-6-17(11-23)8-18(7-16)12-23/h3-8,12,16,19-21H,9-11,13-15H2,1-2H3;2*2-7,11,15,17-19,26H,8-10,12-14H2,1H3;2-7,11,15-17,26H,8-10,12-14H2,1H3;4-5,9,13-14,16-18,26H,2-3,6-8,10-12H2,1H3;2-5,9,13-14,16-18,26H,6-8,10-12H2,1H3/b4-3+;3*3-2+;;3-2+.
What are the key properties of 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol?
2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol has a molecular weight of 2119.93 g/mol, XLogP of 34.05, 20 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-4-[6-[(E)-prop-1-enyl]pyridazin-3-yl]phenol;bis(2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenol);[2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]-2-pyridinyl]phenyl] acetate;2-(1-adamantyl)-4-[5-[(E)-prop-1-enyl]pyrimidin-2-yl]phenol;2-(1-adamantyl)-4-(5-propylpyrimidin-2-yl)phenol is sourced from PubChem (CID 159516392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).