(54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene

C48H26N11Tl — CID 134938406

About (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene

(54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene (PubChem CID 134938406) has the molecular formula C48H26N11Tl and a molecular weight of 961.20 g/mol. Its IUPAC name is (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene.

Molecular Properties

• Compound Name: (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene
• PubChem CID: 134938406
• Molecular Formula: C48H26N11Tl
• Molecular Weight: 961.20 g/mol
• Exact Mass: 961.21
• IUPAC Name: (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene
• SMILES: c1ccc2c(c1)C1=NC2C23N=C(/N=c4/c5ccccc5c5n4[Tl]4N6/C(=N\1)c1ccccc1C6C1(N=C(/N=c6/c7ccccc7/c(n64)=N/2)c2ccccc21)N=5)c1ccccc13
• InChI: InChI=1S/C48H26N11.Tl/c1-3-15-27-25(13-1)37-47-35-23-11-9-21-33(35)45(58-47)54-42-30-18-6-8-20-32(30)44(53-42)57-48(38-26-14-2-4-16-28(26)40(50-38)51-39(27)49-37)36-24-12-10-22-34(36)46(59-48)55-41-29-17-5-7-19-31(29)43(52-41)56-47;/h1-24,37-38H;/q-3;+3
• InChIKey: KWXUGQLIAYJAEZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 111.98 Ų
• H-Bond Acceptors: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	961.20
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene?

The IUPAC name of (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene (CID 134938406) is (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene.

What is the SMILES notation for (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene?

The canonical SMILES for (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene is c1ccc2c(c1)C1=NC2C23N=C(/N=c4/c5ccccc5c5n4[Tl]4N6/C(=N\1)c1ccccc1C6C1(N=C(/N=c6/c7ccccc7/c(n64)=N/2)c2ccccc21)N=5)c1ccccc13.

What is the InChIKey of (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene?

The InChIKey is KWXUGQLIAYJAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26N11.Tl/c1-3-15-27-25(13-1)37-47-35-23-11-9-21-33(35)45(58-47)54-42-30-18-6-8-20-32(30)44(53-42)57-48(38-26-14-2-4-16-28(26)40(50-38)51-39(27)49-37)36-24-12-10-22-34(36)46(59-48)55-41-29-17-5-7-19-31(29)43(52-41)56-47;/h1-24,37-38H;/q-3;+3.

What are the key properties of (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene?

(54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene has a molecular weight of 961.20 g/mol, XLogP of 5.04, 0 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (54Z)-2,11,28,37,46,55,56,57,58,59,60-undecaza-1-thallahexadecacyclo[27.26.1.112,19.120,27.120,54.138,45.02,10.03,38.04,9.013,18.021,26.030,35.036,56.039,44.047,55.048,53]hexaconta-4,6,8,10,12(60),13,15,17,21,23,25,27(59),28,30,32,34,36,39,41,43,45(58),46,48,50,52,54(57)-hexacosaene is sourced from PubChem (CID 134938406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).