18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene

C66H36B3N3S2 — CID 163902410

About 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene

18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene (PubChem CID 163902410) has the molecular formula C66H36B3N3S2 and a molecular weight of 967.61 g/mol. Its IUPAC name is 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene.

Molecular Properties

• Compound Name: 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene
• PubChem CID: 163902410
• Molecular Formula: C66H36B3N3S2
• Molecular Weight: 967.61 g/mol
• Exact Mass: 967.26
• IUPAC Name: 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene
• SMILES: c1ccc(-c2ccc3c(c2)B2c4ccccc4N4c5ccccc5B5c6cc7c(cc6N6c8cc9sc%10ccccc%10c9cc8B8c9cc(-c%10ccccc%10)ccc9N3c3c2c4c5c6c38)sc2ccccc27)cc1
• InChI: InChI=1S/C66H36B3N3S2/c1-3-15-37(16-4-1)39-27-29-53-47(31-39)67-45-21-9-11-23-51(45)70-52-24-12-10-22-46(52)68-49-33-43-41-19-7-13-25-57(41)73-59(43)35-55(49)72-56-36-60-44(42-20-8-14-26-58(42)74-60)34-50(56)69-48-32-40(38-17-5-2-6-18-38)28-30-54(48)71(53)65-61(67)64(70)62(68)66(72)63(65)69/h1-36H
• InChIKey: QKZVIDRXZMTSCQ-UHFFFAOYSA-N
• XLogP: 11.59
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.61
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene?

The IUPAC name of 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene (CID 163902410) is 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene.

What is the SMILES notation for 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene?

The canonical SMILES for 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene is c1ccc(-c2ccc3c(c2)B2c4ccccc4N4c5ccccc5B5c6cc7c(cc6N6c8cc9sc%10ccccc%10c9cc8B8c9cc(-c%10ccccc%10)ccc9N3c3c2c4c5c6c38)sc2ccccc27)cc1.

What is the InChIKey of 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene?

The InChIKey is QKZVIDRXZMTSCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H36B3N3S2/c1-3-15-37(16-4-1)39-27-29-53-47(31-39)67-45-21-9-11-23-51(45)70-52-24-12-10-22-46(52)68-49-33-43-41-19-7-13-25-57(41)73-59(43)35-55(49)72-56-36-60-44(42-20-8-14-26-58(42)74-60)34-50(56)69-48-32-40(38-17-5-2-6-18-38)28-30-54(48)71(53)65-61(67)64(70)62(68)66(72)63(65)69/h1-36H.

What are the key properties of 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene?

18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene has a molecular weight of 967.61 g/mol, XLogP of 11.59, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,26-diphenyl-5,53-dithia-1,22,36-triaza-15,29,43-triboraheptadecacyclo[41.13.6.02,14.04,12.06,11.015,58.016,21.022,59.023,28.029,60.030,35.036,61.037,42.044,56.046,54.047,52.057,62]dohexaconta-2,4(12),6,8,10,13,16(21),17,19,23(28),24,26,30,32,34,37,39,41,44,46(54),47,49,51,55,57(62),58,60-heptacosaene is sourced from PubChem (CID 163902410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).