62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine

C67H41B2N7S — CID 174140698

About 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine

62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine (PubChem CID 174140698) has the molecular formula C67H41B2N7S and a molecular weight of 997.81 g/mol. Its IUPAC name is 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine.

Molecular Properties

• Compound Name: 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine
• PubChem CID: 174140698
• Molecular Formula: C67H41B2N7S
• Molecular Weight: 997.81 g/mol
• Exact Mass: 997.33
• IUPAC Name: 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine
• SMILES: Cc1cc2c3c4c1Nc1ccccc1N4c1cc4ccccc4cc1B3c1sc3c4c1N2c1ccccc1N4c1cc(N(c2ccccc2)c2ccccc2)c2c4c1B3c1cc3ccccc3cc1N4c1ccccc1N2
• InChI: InChI=1S/C67H41B2N7S/c1-38-32-55-58-62-60(38)70-47-26-12-14-28-49(47)73(62)53-35-41-20-10-8-18-39(41)33-45(53)68(58)66-64-65-67(77-66)69-46-34-40-19-9-11-21-42(40)36-54(46)74-50-29-15-13-27-48(50)71-61-57(72(43-22-4-2-5-23-43)44-24-6-3-7-25-44)37-56(59(69)63(61)74)76(65)52-31-17-16-30-51(52)75(55)64/h2-37,70-71H,1H3
• InChIKey: KHXWLDANHDZSGB-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 40.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.81
LogP ≤ 5	14.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine?

The IUPAC name of 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine (CID 174140698) is 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine.

What is the SMILES notation for 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine?

The canonical SMILES for 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine is Cc1cc2c3c4c1Nc1ccccc1N4c1cc4ccccc4cc1B3c1sc3c4c1N2c1ccccc1N4c1cc(N(c2ccccc2)c2ccccc2)c2c4c1B3c1cc3ccccc3cc1N4c1ccccc1N2.

What is the InChIKey of 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine?

The InChIKey is KHXWLDANHDZSGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H41B2N7S/c1-38-32-55-58-62-60(38)70-47-26-12-14-28-49(47)73(62)53-35-41-20-10-8-18-39(41)33-45(53)68(58)66-64-65-67(77-66)69-46-34-40-19-9-11-21-42(40)36-54(46)74-50-29-15-13-27-48(50)71-61-57(72(43-22-4-2-5-23-43)44-24-6-3-7-25-44)37-56(59(69)63(61)74)76(65)52-31-17-16-30-51(52)75(55)64/h2-37,70-71H,1H3.

What are the key properties of 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine?

62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine has a molecular weight of 997.81 g/mol, XLogP of 14.43, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 62-methyl-N,N-diphenyl-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-2,4,7,9,11,13,15,18,20,22,25,27,30,32,34,37,39,42,44,46,49,51,53,55,57,59,61-heptacosaen-39-amine is sourced from PubChem (CID 174140698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).