10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

C43H48BrN3O7S6Si3 — CID 159516853

About 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene

10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (PubChem CID 159516853) has the molecular formula C43H48BrN3O7S6Si3 and a molecular weight of 1075.43 g/mol. Its IUPAC name is 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

Molecular Properties

• Compound Name: 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• PubChem CID: 159516853
• Molecular Formula: C43H48BrN3O7S6Si3
• Molecular Weight: 1075.43 g/mol
• Exact Mass: 1073.03
• IUPAC Name: 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
• SMILES: C[Si]1(C)c2cc(C=O)sc2-c2sc(N(CCO)CCO)cc21.C[Si]1(C)c2ccsc2-c2sc(Br)cc21.[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(N(CCO)CCO)cc1[Si]2(C)C)C(=O)O
• InChI: InChI=1S/C18H20N2O4S2Si.C15H19NO3S2Si.C10H9BrS2Si/c1-19-12(18(23)24)8-11-9-13-16(25-11)17-14(27(13,2)3)10-15(26-17)20(4-6-21)5-7-22;1-22(2)11-7-10(9-19)20-14(11)15-12(22)8-13(21-15)16(3-5-17)4-6-18;1-14(2)6-3-4-12-9(6)10-7(14)5-8(11)13-10/h8-10,21-22H,4-7H2,2-3H3,(H,23,24);7-9,17-18H,3-6H2,1-2H3;3-5H,1-2H3/b12-8-
• InChIKey: MBHPQTLYDRWFHS-ARWCDVPCSA-N
• XLogP: 6.34
• TPSA: 146.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1075.43
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The IUPAC name of 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene (CID 159516853) is 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene.

What is the SMILES notation for 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The canonical SMILES for 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is C[Si]1(C)c2cc(C=O)sc2-c2sc(N(CCO)CCO)cc21.C[Si]1(C)c2ccsc2-c2sc(Br)cc21.[C-]#[N+]/C(=C\c1cc2c(s1)-c1sc(N(CCO)CCO)cc1[Si]2(C)C)C(=O)O.

What is the InChIKey of 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

The InChIKey is MBHPQTLYDRWFHS-ARWCDVPCSA-N. The full InChI is InChI=1S/C18H20N2O4S2Si.C15H19NO3S2Si.C10H9BrS2Si/c1-19-12(18(23)24)8-11-9-13-16(25-11)17-14(27(13,2)3)10-15(26-17)20(4-6-21)5-7-22;1-22(2)11-7-10(9-19)20-14(11)15-12(22)8-13(21-15)16(3-5-17)4-6-18;1-14(2)6-3-4-12-9(6)10-7(14)5-8(11)13-10/h8-10,21-22H,4-7H2,2-3H3,(H,23,24);7-9,17-18H,3-6H2,1-2H3;3-5H,1-2H3/b12-8-;;.

What are the key properties of 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene?

10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene has a molecular weight of 1075.43 g/mol, XLogP of 6.34, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-4-carbaldehyde;(Z)-3-[10-[bis(2-hydroxyethyl)amino]-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-isocyanoprop-2-enoic acid;4-bromo-7,7-dimethyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene is sourced from PubChem (CID 159516853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).