4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene

C178H221Br8N21P2S22Si4Sn — CID 159885053

IUPAC4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
SMILESBrc1cnc(Br)c2nsnc12.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCc1ccc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cnc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(C)s2)s1.[2H]S([3H])(P([3H])Br)P([3H])Br
InChIInChI=1S/C62H72N6S8Si.2C34H38Br2N6S4Si.C25H39S2Si.C15H20S2.C5HBr2N3S.3CH3.Br2H4P2S.Sn/c1-7-13-17-19-23-41-25-27-46(69-41)48-30-29-45(71-48)43-35-64-58(60-55(43)65-75-68-60)52-34-54-62(74-52)61-53(77(54,37-39(11-5)21-15-9-3)38-40(12-6)22-16-10-4)33-51(73-61)44-36-63-57(59-56(44)66-76-67-59)50-32-31-49(72-50)47-28-26-42(70-47)24-20-18-14-8-2;2*1-5-9-11-19(7-3)17-47(18-20(8-4)12-10-6-2)25-13-23(29-31-27(39-45-41-31)21(35)15-37-29)43-33(25)34-26(47)14-24(44-34)30-32-28(40-46-42-32)22(36)16-38-30;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;1-3-4-5-6-7-13-9-11-15(17-13)14-10-8-12(2)16-14;6-2-1-8-5(7)4-3(2)9-11-10-4;;;;1-3-5-4-2;/h25-36,39-40H,7-24,37-38H2,1-6H3;2*13-16,19-20H,5-12,17-18H2,1-4H3;14,16,20-21H,6-13,17-18H2,1-5H3;8-11H,3-7H2,1-2H3;1H;3*1H3;3-4H,5H2;/i;;;;;;;;;3T,4T,5TD;
InChIKeyNUAIYKJPKAQPSR-ZGZUSRRNSA-N
MW4299.61 g/mol
LogP64.12
Rot. Bonds77

About 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene

4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene (PubChem CID 159885053) has the molecular formula C178H221Br8N21P2S22Si4Sn and a molecular weight of 4299.61 g/mol. Its IUPAC name is 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene.

Molecular Properties

Compound Name4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
PubChem CID159885053
Molecular FormulaC178H221Br8N21P2S22Si4Sn
Molecular Weight4299.61 g/mol
Exact Mass4288.31
IUPAC Name4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene
SMILESBrc1cnc(Br)c2nsnc12.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCc1ccc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cnc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(C)s2)s1.[2H]S([3H])(P([3H])Br)P([3H])Br
InChIInChI=1S/C62H72N6S8Si.2C34H38Br2N6S4Si.C25H39S2Si.C15H20S2.C5HBr2N3S.3CH3.Br2H4P2S.Sn/c1-7-13-17-19-23-41-25-27-46(69-41)48-30-29-45(71-48)43-35-64-58(60-55(43)65-75-68-60)52-34-54-62(74-52)61-53(77(54,37-39(11-5)21-15-9-3)38-40(12-6)22-16-10-4)33-51(73-61)44-36-63-57(59-56(44)66-76-67-59)50-32-31-49(72-50)47-28-26-42(70-47)24-20-18-14-8-2;2*1-5-9-11-19(7-3)17-47(18-20(8-4)12-10-6-2)25-13-23(29-31-27(39-45-41-31)21(35)15-37-29)43-33(25)34-26(47)14-24(44-34)30-32-28(40-46-42-32)22(36)16-38-30;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;1-3-4-5-6-7-13-9-11-15(17-13)14-10-8-12(2)16-14;6-2-1-8-5(7)4-3(2)9-11-10-4;;;;1-3-5-4-2;/h25-36,39-40H,7-24,37-38H2,1-6H3;2*13-16,19-20H,5-12,17-18H2,1-4H3;14,16,20-21H,6-13,17-18H2,1-5H3;8-11H,3-7H2,1-2H3;1H;3*1H3;3-4H,5H2;/i;;;;;;;;;3T,4T,5TD;
InChIKeyNUAIYKJPKAQPSR-ZGZUSRRNSA-N
XLogP64.12
TPSA270.69 Ų
H-Bond Donors
H-Bond Acceptors42
Rotatable Bonds77
Heavy Atoms236
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004299.61
LogP ≤ 564.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?
The IUPAC name of 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene (CID 159885053) is 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene.
What is the SMILES notation for 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?
The canonical SMILES for 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene is Brc1cnc(Br)c2nsnc12.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(-c3ncc(Br)c4nsnc34)sc2-c2sc(-c3ncc(Br)c4nsnc34)cc21.CCCCC(CC)C[Si]1(CC(CC)CCCC)c2cc(C)sc2-c2sc([Sn](C)(C)C)cc21.CCCCCCc1ccc(-c2ccc(-c3cnc(-c4cc5c(s4)-c4sc(-c6cnc(-c7ccc(-c8ccc(CCCCCC)s8)s7)c7nsnc67)cc4[Si]5(CC(CC)CCCC)CC(CC)CCCC)c4nsnc34)s2)s1.CCCCCCc1ccc(-c2ccc(C)s2)s1.[2H]S([3H])(P([3H])Br)P([3H])Br.
What is the InChIKey of 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?
The InChIKey is NUAIYKJPKAQPSR-ZGZUSRRNSA-N. The full InChI is InChI=1S/C62H72N6S8Si.2C34H38Br2N6S4Si.C25H39S2Si.C15H20S2.C5HBr2N3S.3CH3.Br2H4P2S.Sn/c1-7-13-17-19-23-41-25-27-46(69-41)48-30-29-45(71-48)43-35-64-58(60-55(43)65-75-68-60)52-34-54-62(74-52)61-53(77(54,37-39(11-5)21-15-9-3)38-40(12-6)22-16-10-4)33-51(73-61)44-36-63-57(59-56(44)66-76-67-59)50-32-31-49(72-50)47-28-26-42(70-47)24-20-18-14-8-2;2*1-5-9-11-19(7-3)17-47(18-20(8-4)12-10-6-2)25-13-23(29-31-27(39-45-41-31)21(35)15-37-29)43-33(25)34-26(47)14-24(44-34)30-32-28(40-46-42-32)22(36)16-38-30;1-6-10-12-20(8-3)17-28(18-21(9-4)13-11-7-2)22-14-15-26-24(22)25-23(28)16-19(5)27-25;1-3-4-5-6-7-13-9-11-15(17-13)14-10-8-12(2)16-14;6-2-1-8-5(7)4-3(2)9-11-10-4;;;;1-3-5-4-2;/h25-36,39-40H,7-24,37-38H2,1-6H3;2*13-16,19-20H,5-12,17-18H2,1-4H3;14,16,20-21H,6-13,17-18H2,1-5H3;8-11H,3-7H2,1-2H3;1H;3*1H3;3-4H,5H2;/i;;;;;;;;;3T,4T,5TD;.
What are the key properties of 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene?
4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene has a molecular weight of 4299.61 g/mol, XLogP of 64.12, 77 rotatable bonds, 0 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-bis(2-ethylhexyl)-10-[4-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridin-7-yl]-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7-[5-(5-hexylthiophen-2-yl)thiophen-2-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine;[7,7-bis(2-ethylhexyl)-10-methyl-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-trimethylstannane;bis(7-bromo-4-[10-(7-bromo-[1,2,5]thiadiazolo[3,4-c]pyridin-4-yl)-7,7-bis(2-ethylhexyl)-3,11-dithia-7-silatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-[1,2,5]thiadiazolo[3,4-c]pyridine);bromo-[[bromo(tritio)phosphanyl]-deuterio-tritio-λ4-sulfanyl]-tritiophosphane;4,7-dibromo-[1,2,5]thiadiazolo[3,4-c]pyridine;2-hexyl-5-(5-methylthiophen-2-yl)thiophene is sourced from PubChem (CID 159885053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).