4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

C102H127N5O4S4Si — CID 157285035

About 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile

4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (PubChem CID 157285035) has the molecular formula C102H127N5O4S4Si and a molecular weight of 1643.52 g/mol. Its IUPAC name is 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.

Molecular Properties

• Compound Name: 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
• PubChem CID: 157285035
• Molecular Formula: C102H127N5O4S4Si
• Molecular Weight: 1643.52 g/mol
• Exact Mass: 1641.85
• IUPAC Name: 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile
• SMILES: CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(/C=C(/C)C#N)cc3n4CCCCCC)cc2)cc1.[C-]#[N+]/C(C)=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc1[Si]2(CCCCCC)CCCCCC
• InChI: InChI=1S/C54H70N2O2S2Si.C48H57N3O2S2/c1-7-11-15-19-35-57-47-31-27-45(28-32-47)56(46-29-33-48(34-30-46)58-36-20-16-12-8-2)44-25-23-43(24-26-44)50-41-52-54(60-50)53-51(40-49(59-53)39-42(5)55-6)61(52,37-21-17-13-9-3)38-22-18-14-10-4;1-5-8-11-14-29-50-44-33-43(32-36(4)35-49)54-47(44)48-45(50)34-46(55-48)37-17-19-38(20-18-37)51(39-21-25-41(26-22-39)52-30-15-12-9-6-2)40-23-27-42(28-24-40)53-31-16-13-10-7-3/h23-34,39-41H,7-22,35-38H2,1-5H3;17-28,32-34H,5-16,29-31H2,1-4H3/b42-39-;36-32-
• InChIKey: BACXKILIXIAUQX-YCSIRQIASA-N
• XLogP: 32.33
• TPSA: 76.48 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 49
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1643.52
LogP ≤ 5	32.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?

The IUPAC name of 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile (CID 157285035) is 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile.

What is the SMILES notation for 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?

The canonical SMILES for 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is CCCCCCOc1ccc(N(c2ccc(OCCCCCC)cc2)c2ccc(-c3cc4c(s3)c3sc(/C=C(/C)C#N)cc3n4CCCCCC)cc2)cc1.[C-]#[N+]/C(C)=C\c1cc2c(s1)-c1sc(-c3ccc(N(c4ccc(OCCCCCC)cc4)c4ccc(OCCCCCC)cc4)cc3)cc1[Si]2(CCCCCC)CCCCCC.

What is the InChIKey of 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?

The InChIKey is BACXKILIXIAUQX-YCSIRQIASA-N. The full InChI is InChI=1S/C54H70N2O2S2Si.C48H57N3O2S2/c1-7-11-15-19-35-57-47-31-27-45(28-32-47)56(46-29-33-48(34-30-46)58-36-20-16-12-8-2)44-25-23-43(24-26-44)50-41-52-54(60-50)53-51(40-49(59-53)39-42(5)55-6)61(52,37-21-17-13-9-3)38-22-18-14-10-4;1-5-8-11-14-29-50-44-33-43(32-36(4)35-49)54-47(44)48-45(50)34-46(55-48)37-17-19-38(20-18-37)51(39-21-25-41(26-22-39)52-30-15-12-9-6-2)40-23-27-42(28-24-40)53-31-16-13-10-7-3/h23-34,39-41H,7-22,35-38H2,1-5H3;17-28,32-34H,5-16,29-31H2,1-4H3/b42-39-;36-32-.

What are the key properties of 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile?

4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile has a molecular weight of 1643.52 g/mol, XLogP of 32.33, 49 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,7-dihexyl-10-[(Z)-2-isocyanoprop-1-enyl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-N,N-bis(4-hexoxyphenyl)aniline;(Z)-3-[10-[4-(4-hexoxy-N-(4-hexoxyphenyl)anilino)phenyl]-7-hexyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-2-methylprop-2-enenitrile is sourced from PubChem (CID 157285035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).