4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine

C42H39NO4 — CID 59480241

IUPAC4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine
SMILESCC1(C)c2ccccc2-c2c(c3c(c4cc5c(cc24)OCO5)OC(c2ccccc2)(c2ccc(N4CCOCC4)cc2)C=C3)C1(C)C
InChIInChI=1S/C42H39NO4/c1-40(2)34-13-9-8-12-30(34)37-32-24-35-36(46-26-45-35)25-33(32)39-31(38(37)41(40,3)4)18-19-42(47-39,27-10-6-5-7-11-27)28-14-16-29(17-15-28)43-20-22-44-23-21-43/h5-19,24-25H,20-23,26H2,1-4H3
InChIKeyIVWVUXRNSNMAGJ-UHFFFAOYSA-N
MW621.78 g/mol
LogP8.99
Rot. Bonds3

About 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine

4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine (PubChem CID 59480241) has the molecular formula C42H39NO4 and a molecular weight of 621.78 g/mol. Its IUPAC name is 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine.

Molecular Properties

Compound Name4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine
PubChem CID59480241
Molecular FormulaC42H39NO4
Molecular Weight621.78 g/mol
Exact Mass621.29
IUPAC Name4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine
SMILESCC1(C)c2ccccc2-c2c(c3c(c4cc5c(cc24)OCO5)OC(c2ccccc2)(c2ccc(N4CCOCC4)cc2)C=C3)C1(C)C
InChIInChI=1S/C42H39NO4/c1-40(2)34-13-9-8-12-30(34)37-32-24-35-36(46-26-45-35)25-33(32)39-31(38(37)41(40,3)4)18-19-42(47-39,27-10-6-5-7-11-27)28-14-16-29(17-15-28)43-20-22-44-23-21-43/h5-19,24-25H,20-23,26H2,1-4H3
InChIKeyIVWVUXRNSNMAGJ-UHFFFAOYSA-N
XLogP8.99
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 58.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine 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 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine?
The IUPAC name of 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine (CID 59480241) is 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine.
What is the SMILES notation for 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine?
The canonical SMILES for 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine is CC1(C)c2ccccc2-c2c(c3c(c4cc5c(cc24)OCO5)OC(c2ccccc2)(c2ccc(N4CCOCC4)cc2)C=C3)C1(C)C.
What is the InChIKey of 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine?
The InChIKey is IVWVUXRNSNMAGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39NO4/c1-40(2)34-13-9-8-12-30(34)37-32-24-35-36(46-26-45-35)25-33(32)39-31(38(37)41(40,3)4)18-19-42(47-39,27-10-6-5-7-11-27)28-14-16-29(17-15-28)43-20-22-44-23-21-43/h5-19,24-25H,20-23,26H2,1-4H3.
What are the key properties of 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine?
4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine has a molecular weight of 621.78 g/mol, XLogP of 8.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(18,18,19,19-tetramethyl-13-phenyl-5,7,12-trioxahexacyclo[15.8.0.02,10.04,8.011,16.020,25]pentacosa-1(17),2,4(8),9,11(16),14,20,22,24-nonaen-13-yl)phenyl]morpholine is sourced from PubChem (CID 59480241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).