10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

C37H36N2O2S — CID 59749763

IUPAC10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)c1c(-c2nc3c4ccccc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C37H36N2O2S/c1-20(2)27-25-19-26-31-29(37(5,6)16-18-39(31)17-15-36(26,3)4)32(25)41-35(40)28(27)34-38-30-23-13-9-7-11-21(23)22-12-8-10-14-24(22)33(30)42-34/h7-14,19-20H,15-18H2,1-6H3
InChIKeyOSVMZXZUFXUFCK-UHFFFAOYSA-N
MW572.77 g/mol
LogP9.67
Rot. Bonds2

About 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one

10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59749763) has the molecular formula C37H36N2O2S and a molecular weight of 572.77 g/mol. Its IUPAC name is 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.

Molecular Properties

Compound Name10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59749763
Molecular FormulaC37H36N2O2S
Molecular Weight572.77 g/mol
Exact Mass572.25
IUPAC Name10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCC(C)c1c(-c2nc3c4ccccc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C37H36N2O2S/c1-20(2)27-25-19-26-31-29(37(5,6)16-18-39(31)17-15-36(26,3)4)32(25)41-35(40)28(27)34-38-30-23-13-9-7-11-21(23)22-12-8-10-14-24(22)33(30)42-34/h7-14,19-20H,15-18H2,1-6H3
InChIKeyOSVMZXZUFXUFCK-UHFFFAOYSA-N
XLogP9.67
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.77
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The IUPAC name of 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59749763) is 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one.
What is the SMILES notation for 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The canonical SMILES for 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is CC(C)c1c(-c2nc3c4ccccc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
The InChIKey is OSVMZXZUFXUFCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O2S/c1-20(2)27-25-19-26-31-29(37(5,6)16-18-39(31)17-15-36(26,3)4)32(25)41-35(40)28(27)34-38-30-23-13-9-7-11-21(23)22-12-8-10-14-24(22)33(30)42-34/h7-14,19-20H,15-18H2,1-6H3.
What are the key properties of 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one has a molecular weight of 572.77 g/mol, XLogP of 9.67, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10,10,16,16-tetramethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-6-propan-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is sourced from PubChem (CID 59749763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).