2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol

C45H39NO3 — CID 18323586

IUPAC2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol
SMILESOC1(c2ccccc2-c2ccccc2)CCCc2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C45H39NO3/c47-44(41-20-10-9-16-36(41)32-12-3-1-4-13-32)26-11-19-38-37-17-7-8-18-39(37)43-40(42(38)44)25-27-45(49-43,33-14-5-2-6-15-33)34-21-23-35(24-22-34)46-28-30-48-31-29-46/h1-10,12-18,20-25,27,47H,11,19,26,28-31H2
InChIKeyXFLRKAZUVHIBPE-UHFFFAOYSA-N
MW641.81 g/mol
LogP9.27
Rot. Bonds5

About 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol

2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol (PubChem CID 18323586) has the molecular formula C45H39NO3 and a molecular weight of 641.81 g/mol. Its IUPAC name is 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol.

Molecular Properties

Compound Name2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol
PubChem CID18323586
Molecular FormulaC45H39NO3
Molecular Weight641.81 g/mol
Exact Mass641.29
IUPAC Name2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol
SMILESOC1(c2ccccc2-c2ccccc2)CCCc2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1
InChIInChI=1S/C45H39NO3/c47-44(41-20-10-9-16-36(41)32-12-3-1-4-13-32)26-11-19-38-37-17-7-8-18-39(37)43-40(42(38)44)25-27-45(49-43,33-14-5-2-6-15-33)34-21-23-35(24-22-34)46-28-30-48-31-29-46/h1-10,12-18,20-25,27,47H,11,19,26,28-31H2
InChIKeyXFLRKAZUVHIBPE-UHFFFAOYSA-N
XLogP9.27
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.81
LogP ≤ 59.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol?
The IUPAC name of 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol (CID 18323586) is 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol.
What is the SMILES notation for 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol?
The canonical SMILES for 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol is OC1(c2ccccc2-c2ccccc2)CCCc2c1c1c(c3ccccc23)OC(c2ccccc2)(c2ccc(N3CCOCC3)cc2)C=C1.
What is the InChIKey of 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol?
The InChIKey is XFLRKAZUVHIBPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H39NO3/c47-44(41-20-10-9-16-36(41)32-12-3-1-4-13-32)26-11-19-38-37-17-7-8-18-39(37)43-40(42(38)44)25-27-45(49-43,33-14-5-2-6-15-33)34-21-23-35(24-22-34)46-28-30-48-31-29-46/h1-10,12-18,20-25,27,47H,11,19,26,28-31H2.
What are the key properties of 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol?
2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol has a molecular weight of 641.81 g/mol, XLogP of 9.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-4-ylphenyl)-2-phenyl-5-(2-phenylphenyl)-7,8-dihydro-6H-phenanthro[9,10-b]pyran-5-ol is sourced from PubChem (CID 18323586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).