13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene

C57H41BN2S2 — CID 174129201

About 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene

13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene (PubChem CID 174129201) has the molecular formula C57H41BN2S2 and a molecular weight of 828.92 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene.

Molecular Properties

• Compound Name: 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene
• PubChem CID: 174129201
• Molecular Formula: C57H41BN2S2
• Molecular Weight: 828.92 g/mol
• Exact Mass: 828.28
• IUPAC Name: 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)n2c3c-4cccc3c3sc4ccccc4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H41BN2S2/c1-56(2,3)33-26-29-44(39(30-33)32-16-7-6-8-17-32)59-45-31-40-34-18-10-13-24-46(34)61-54(40)49-37-21-15-22-38-51(37)60(52-36-20-11-14-25-47(36)62-55(38)52)58(50(45)49)43-28-27-42-48(53(43)59)35-19-9-12-23-41(35)57(42,4)5/h6-31H,1-5H3
• InChIKey: WWHJVBWYJYDPMA-UHFFFAOYSA-N
• XLogP: 15.07
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.92
LogP ≤ 5	15.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene?

The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene (CID 174129201) is 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene.

What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene?

The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene is CC(C)(C)c1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)n2c3c-4cccc3c3sc4ccccc4c32)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene?

The InChIKey is WWHJVBWYJYDPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41BN2S2/c1-56(2,3)33-26-29-44(39(30-33)32-16-7-6-8-17-32)59-45-31-40-34-18-10-13-24-46(34)61-54(40)49-37-21-15-22-38-51(37)60(52-36-20-11-14-25-47(36)62-55(38)52)58(50(45)49)43-28-27-42-48(53(43)59)35-19-9-12-23-41(35)57(42,4)5/h6-31H,1-5H3.

What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene?

13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene has a molecular weight of 828.92 g/mol, XLogP of 15.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-2-phenylphenyl)-22,22-dimethyl-3,36-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.030,35.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),30,32,34,38(44),39,41-nonadecaene is sourced from PubChem (CID 174129201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).