4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole

C76H98F2N6S6Si — CID 132599126

About 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole

4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole (PubChem CID 132599126) has the molecular formula C76H98F2N6S6Si and a molecular weight of 1354.15 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole.

Molecular Properties

• Compound Name: 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole
• PubChem CID: 132599126
• Molecular Formula: C76H98F2N6S6Si
• Molecular Weight: 1354.15 g/mol
• Exact Mass: 1352.59
• IUPAC Name: 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole
• SMILES: CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)-c4sc(-c6c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nn(CCCCCC)nc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nn(CCCCCC)nc34)s2)s1
• InChI: InChI=1S/C76H98F2N6S6Si/c1-9-17-23-27-33-53-35-37-61(85-53)63-41-39-59(87-63)55-45-57(77)69(73-71(55)79-83(81-73)43-29-25-19-11-3)65-47-67-75(89-65)76-68(91(67,49-51(15-7)31-21-13-5)50-52(16-8)32-22-14-6)48-66(90-76)70-58(78)46-56(72-74(70)82-84(80-72)44-30-26-20-12-4)60-40-42-64(88-60)62-38-36-54(86-62)34-28-24-18-10-2/h35-42,45-48,51-52H,9-34,43-44,49-50H2,1-8H3
• InChIKey: VZYWPIBQUASIJF-UHFFFAOYSA-N
• XLogP: 25.21
• TPSA: 61.42 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 38
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1354.15
LogP ≤ 5	25.21
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': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole?

The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole (CID 132599126) is 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole.

What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole?

The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole is CCCCCCc1ccc(-c2ccc(-c3cc(F)c(-c4cc5c(s4)-c4sc(-c6c(F)cc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nn(CCCCCC)nc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nn(CCCCCC)nc34)s2)s1.

What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole?

The InChIKey is VZYWPIBQUASIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H98F2N6S6Si/c1-9-17-23-27-33-53-35-37-61(85-53)63-41-39-59(87-63)55-45-57(77)69(73-71(55)79-83(81-73)43-29-25-19-11-3)65-47-67-75(89-65)76-68(91(67,49-51(15-7)31-21-13-5)50-52(16-8)32-22-14-6)48-66(90-76)70-58(78)46-56(72-74(70)82-84(80-72)44-30-26-20-12-4)60-40-42-64(88-60)62-38-36-54(86-62)34-28-24-18-10-2/h35-42,45-48,51-52H,9-34,43-44,49-50H2,1-8H3.

What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole?

4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole has a molecular weight of 1354.15 g/mol, XLogP of 25.21, 38 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7,7-bis(2-ethylhexyl)-10-[5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazol-4-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-5-fluoro-2-hexyl-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]benzotriazole is sourced from PubChem (CID 132599126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).