3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde

C180H240O2S6 — CID 165373287

About 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde

3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde (PubChem CID 165373287) has the molecular formula C180H240O2S6 and a molecular weight of 2628.30 g/mol. Its IUPAC name is 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde.

Molecular Properties

• Compound Name: 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde
• PubChem CID: 165373287
• Molecular Formula: C180H240O2S6
• Molecular Weight: 2628.30 g/mol
• Exact Mass: 2625.70
• IUPAC Name: 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde
• SMILES: CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc4c(cc3-c3sc5cc(C=O)sc5c32)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3c4c(sc23)-c2cc3c(cc2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)-c2sc4cc(C=O)sc4c2C3(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1
• InChI: InChI=1S/C180H240O2S6/c1-17-33-49-65-81-129-97-130(82-66-50-34-18-2)106-145(105-129)177(146-107-131(83-67-51-35-19-3)98-132(108-146)84-68-52-36-20-4)159-125-157-161(123-155(159)169-165(177)173-163(185-169)121-153(127-181)183-173)179(149-113-137(89-73-57-41-25-9)101-138(114-149)90-74-58-42-26-10,150-115-139(91-75-59-43-27-11)102-140(116-150)92-76-60-44-28-12)167-171(157)187-176-168-172(188-175(167)176)158-126-160-156(124-162(158)180(168,151-117-141(93-77-61-45-29-13)103-142(118-151)94-78-62-46-30-14)152-119-143(95-79-63-47-31-15)104-144(120-152)96-80-64-48-32-16)170-166(174-164(186-170)122-154(128-182)184-174)178(160,147-109-133(85-69-53-37-21-5)99-134(110-147)86-70-54-38-22-6)148-111-135(87-71-55-39-23-7)100-136(112-148)88-72-56-40-24-8/h97-128H,17-96H2,1-16H3
• InChIKey: POCCSOMYDIZNNH-UHFFFAOYSA-N
• XLogP: 56.56
• TPSA: 34.14 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 90
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2628.30
LogP ≤ 5	56.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde?

The IUPAC name of 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde (CID 165373287) is 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde.

What is the SMILES notation for 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde?

The canonical SMILES for 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde is CCCCCCc1cc(CCCCCC)cc(C2(c3cc(CCCCCC)cc(CCCCCC)c3)c3cc4c(cc3-c3sc5cc(C=O)sc5c32)C(c2cc(CCCCCC)cc(CCCCCC)c2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2c-4sc3c4c(sc23)-c2cc3c(cc2C4(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)-c2sc4cc(C=O)sc4c2C3(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1.

What is the InChIKey of 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde?

The InChIKey is POCCSOMYDIZNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C180H240O2S6/c1-17-33-49-65-81-129-97-130(82-66-50-34-18-2)106-145(105-129)177(146-107-131(83-67-51-35-19-3)98-132(108-146)84-68-52-36-20-4)159-125-157-161(123-155(159)169-165(177)173-163(185-169)121-153(127-181)183-173)179(149-113-137(89-73-57-41-25-9)101-138(114-149)90-74-58-42-26-10,150-115-139(91-75-59-43-27-11)102-140(116-150)92-76-60-44-28-12)167-171(157)187-176-168-172(188-175(167)176)158-126-160-156(124-162(158)180(168,151-117-141(93-77-61-45-29-13)103-142(118-151)94-78-62-46-30-14)152-119-143(95-79-63-47-31-15)104-144(120-152)96-80-64-48-32-16)170-166(174-164(186-170)122-154(128-182)184-174)178(160,147-109-133(85-69-53-37-21-5)99-134(110-147)86-70-54-38-22-6)148-111-135(87-71-55-39-23-7)100-136(112-148)88-72-56-40-24-8/h97-128H,17-96H2,1-16H3.

What are the key properties of 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde?

3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde has a molecular weight of 2628.30 g/mol, XLogP of 56.56, 90 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde is sourced from PubChem (CID 165373287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).