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

C35H32N2O2S — CID 59672291

IUPAC6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1c(-c2nc3c4ccccc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C35H32N2O2S/c1-19-24-18-25-29-27(35(4,5)15-17-37(29)16-14-34(25,2)3)30(24)39-33(38)26(19)32-36-28-22-12-8-6-10-20(22)21-11-7-9-13-23(21)31(28)40-32/h6-13,18H,14-17H2,1-5H3
InChIKeyGZBDUEJUCQGVMR-UHFFFAOYSA-N
MW544.72 g/mol
LogP8.85
Rot. Bonds1

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

6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (PubChem CID 59672291) has the molecular formula C35H32N2O2S and a molecular weight of 544.72 g/mol. Its IUPAC name is 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 Name6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
PubChem CID59672291
Molecular FormulaC35H32N2O2S
Molecular Weight544.72 g/mol
Exact Mass544.22
IUPAC Name6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one
SMILESCc1c(-c2nc3c4ccccc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C
InChIInChI=1S/C35H32N2O2S/c1-19-24-18-25-29-27(35(4,5)15-17-37(29)16-14-34(25,2)3)30(24)39-33(38)26(19)32-36-28-22-12-8-6-10-20(22)21-11-7-9-13-23(21)31(28)40-32/h6-13,18H,14-17H2,1-5H3
InChIKeyGZBDUEJUCQGVMR-UHFFFAOYSA-N
XLogP8.85
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.72
LogP ≤ 58.85
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 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one (CID 59672291) is 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one is Cc1c(-c2nc3c4ccccc4c4ccccc4c3s2)c(=O)oc2c3c4c(cc12)C(C)(C)CCN4CCC3(C)C.
What is the InChIKey of 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 GZBDUEJUCQGVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32N2O2S/c1-19-24-18-25-29-27(35(4,5)15-17-37(29)16-14-34(25,2)3)30(24)39-33(38)26(19)32-36-28-22-12-8-6-10-20(22)21-11-7-9-13-23(21)31(28)40-32/h6-13,18H,14-17H2,1-5H3.
What are the key properties of 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-2-yl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one?
6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 544.72 g/mol, XLogP of 8.85, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,10,10,16,16-pentamethyl-5-phenanthro[9,10-d][1,3]thiazol-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 59672291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).