10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile

C37H29N3O2S — CID 59098337

About 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile

10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile (PubChem CID 59098337) has the molecular formula C37H29N3O2S and a molecular weight of 579.73 g/mol. Its IUPAC name is 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile.

Molecular Properties

• Compound Name: 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
• PubChem CID: 59098337
• Molecular Formula: C37H29N3O2S
• Molecular Weight: 579.73 g/mol
• Exact Mass: 579.20
• IUPAC Name: 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile
• SMILES: CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C#N)c(-c2nc4c5cccc6ccc7cccc(c4s2)c7c65)c(=O)oc31
• InChI: InChI=1S/C37H29N3O2S/c1-36(2)13-15-40-16-14-37(3,4)29-31(40)25(36)17-23-24(18-38)28(35(41)42-32(23)29)34-39-30-21-9-5-7-19-11-12-20-8-6-10-22(33(30)43-34)27(20)26(19)21/h5-12,17H,13-16H2,1-4H3
• InChIKey: HZOKLAOZQITSKJ-UHFFFAOYSA-N
• XLogP: 9.01
• TPSA: 70.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.73
LogP ≤ 5	9.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

The IUPAC name of 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile (CID 59098337) is 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile.

What is the SMILES notation for 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

The canonical SMILES for 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile is CC1(C)CCN2CCC(C)(C)c3c2c1cc1c(C#N)c(-c2nc4c5cccc6ccc7cccc(c4s2)c7c65)c(=O)oc31.

What is the InChIKey of 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

The InChIKey is HZOKLAOZQITSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H29N3O2S/c1-36(2)13-15-40-16-14-37(3,4)29-31(40)25(36)17-23-24(18-38)28(35(41)42-32(23)29)34-39-30-21-9-5-7-19-11-12-20-8-6-10-22(33(30)43-34)27(20)26(19)21/h5-12,17H,13-16H2,1-4H3.

What are the key properties of 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile?

10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile has a molecular weight of 579.73 g/mol, XLogP of 9.01, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 10,10,16,16-tetramethyl-4-oxo-5-(3-thia-5-azapentacyclo[9.6.2.02,6.07,19.014,18]nonadeca-1(17),2(6),4,7,9,11(19),12,14(18),15-nonaen-4-yl)-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraene-6-carbonitrile is sourced from PubChem (CID 59098337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).