benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene

C84H70N6O3S2Si3 — CID 157093001

About benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene

benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene (PubChem CID 157093001) has the molecular formula C84H70N6O3S2Si3 and a molecular weight of 1359.91 g/mol. Its IUPAC name is benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
• PubChem CID: 157093001
• Molecular Formula: C84H70N6O3S2Si3
• Molecular Weight: 1359.91 g/mol
• Exact Mass: 1358.43
• IUPAC Name: benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene
• SMILES: CN(C)c1nc2c(ccc3cc4c(cc32)[Si](C)(C)c2ccccc2-4)o1.C[Si]1(C)c2ccccc2-c2cc3ccc4ocnc4c3cc21.Cc1ccc2c(ccc3sc(C)nc32)c1.Cc1nc2c(ccc3cc4c(cc32)[Si](C)(C)c2ccccc2-4)o1.c1ccc2c(c1)ccc1scnc12
• InChI: InChI=1S/C21H20N2OSi.C20H17NOSi.C19H15NOSi.C13H11NS.C11H7NS/c1-23(2)21-22-20-15-12-19-16(11-13(15)9-10-17(20)24-21)14-7-5-6-8-18(14)25(19,3)4;1-12-21-20-15-11-19-16(10-13(15)8-9-17(20)22-12)14-6-4-5-7-18(14)23(19,2)3;1-22(2)17-6-4-3-5-13(17)15-9-12-7-8-16-19(20-11-21-16)14(12)10-18(15)22;1-8-3-5-11-10(7-8)4-6-12-13(11)14-9(2)15-12;1-2-4-9-8(3-1)5-6-10-11(9)12-7-13-10/h5-12H,1-4H3;4-11H,1-3H3;3-11H,1-2H3;3-7H,1-2H3;1-7H
• InChIKey: AEWQDPGEUKCGSG-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 107.11 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 1
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.91
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

The IUPAC name of benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene (CID 157093001) is benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene.

What is the SMILES notation for benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

The canonical SMILES for benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene is CN(C)c1nc2c(ccc3cc4c(cc32)[Si](C)(C)c2ccccc2-4)o1.C[Si]1(C)c2ccccc2-c2cc3ccc4ocnc4c3cc21.Cc1ccc2c(ccc3sc(C)nc32)c1.Cc1nc2c(ccc3cc4c(cc32)[Si](C)(C)c2ccccc2-4)o1.c1ccc2c(c1)ccc1scnc12.

What is the InChIKey of benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

The InChIKey is AEWQDPGEUKCGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2OSi.C20H17NOSi.C19H15NOSi.C13H11NS.C11H7NS/c1-23(2)21-22-20-15-12-19-16(11-13(15)9-10-17(20)24-21)14-7-5-6-8-18(14)25(19,3)4;1-12-21-20-15-11-19-16(10-13(15)8-9-17(20)22-12)14-6-4-5-7-18(14)23(19,2)3;1-22(2)17-6-4-3-5-13(17)15-9-12-7-8-16-19(20-11-21-16)14(12)10-18(15)22;1-8-3-5-11-10(7-8)4-6-12-13(11)14-9(2)15-12;1-2-4-9-8(3-1)5-6-10-11(9)12-7-13-10/h5-12H,1-4H3;4-11H,1-3H3;3-11H,1-2H3;3-7H,1-2H3;1-7H.

What are the key properties of benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene?

benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene has a molecular weight of 1359.91 g/mol, XLogP of 19.24, 1 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for benzo[e][1,3]benzothiazole;2,7-dimethylbenzo[e][1,3]benzothiazole;20,20-dimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene;N,N,20,20-tetramethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaen-6-amine;6,20,20-trimethyl-7-oxa-5-aza-20-silapentacyclo[11.7.0.03,11.04,8.014,19]icosa-1(13),2,4(8),5,9,11,14,16,18-nonaene is sourced from PubChem (CID 157093001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).