24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene

C56H34B2N6S — CID 174141318

About 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene

24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene (PubChem CID 174141318) has the molecular formula C56H34B2N6S and a molecular weight of 844.62 g/mol. Its IUPAC name is 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene.

Molecular Properties

• Compound Name: 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene
• PubChem CID: 174141318
• Molecular Formula: C56H34B2N6S
• Molecular Weight: 844.62 g/mol
• Exact Mass: 844.28
• IUPAC Name: 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene
• SMILES: CN1c2ccccc2N2c3cc4ccccc4cc3B3c4sc5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4cc5ccccc5cc4N7c4ccccc4N6C)c4ccc1c2c43
• InChI: InChI=1S/C56H34B2N6S/c1-59-37-17-7-9-19-39(37)63-47-29-33-15-5-3-13-31(33)27-35(47)57-49-43(23-25-45(59)51(49)63)61-41-21-11-12-22-42(41)62-44-24-26-46-52-50(44)58(56-54(62)53(61)55(57)65-56)36-28-32-14-4-6-16-34(32)30-48(36)64(52)40-20-10-8-18-38(40)60(46)2/h3-30H,1-2H3
• InChIKey: SRPPDDHZHJBLEI-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 19.44 Ų
• H-Bond Acceptors: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.62
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene?

The IUPAC name of 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene (CID 174141318) is 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene.

What is the SMILES notation for 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene?

The canonical SMILES for 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene is CN1c2ccccc2N2c3cc4ccccc4cc3B3c4sc5c6c4N(c4ccccc4N6c4ccc6c7c4B5c4cc5ccccc5cc4N7c4ccccc4N6C)c4ccc1c2c43.

What is the InChIKey of 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene?

The InChIKey is SRPPDDHZHJBLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34B2N6S/c1-59-37-17-7-9-19-39(37)63-47-29-33-15-5-3-13-31(33)27-35(47)57-49-43(23-25-45(59)51(49)63)61-41-21-11-12-22-42(41)62-44-24-26-46-52-50(44)58(56-54(62)53(61)55(57)65-56)36-28-32-14-4-6-16-34(32)30-48(36)64(52)40-20-10-8-18-38(40)60(46)2/h3-30H,1-2H3.

What are the key properties of 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene?

24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene has a molecular weight of 844.62 g/mol, XLogP of 10.70, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 24,41-dimethyl-63-thia-17,24,29,36,41,48-hexaza-1,6-diboraheptadecacyclo[38.18.2.225,28.12,5.03,36.04,29.06,27.07,16.09,14.017,26.018,23.030,35.037,59.042,47.048,60.049,58.051,56]trihexaconta-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37(59),38,40(60),42,44,46,49,51,53,55,57,61-heptacosaene is sourced from PubChem (CID 174141318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).