13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene

C57H41BN2S2 — CID 174140537

About 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene

13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene (PubChem CID 174140537) has the molecular formula C57H41BN2S2 and a molecular weight of 828.92 g/mol. Its IUPAC name is 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene.

Molecular Properties

• Compound Name: 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene
• PubChem CID: 174140537
• Molecular Formula: C57H41BN2S2
• Molecular Weight: 828.92 g/mol
• Exact Mass: 828.28
• IUPAC Name: 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene
• SMILES: CCCCc1ccc(N2c3cc4c(c5c3B(c3ccc6sc7ccccc7c6c32)n2c3sc6ccccc6c3c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1
• InChI: InChI=1S/C57H41BN2S2/c1-4-5-16-33-27-29-44(40(31-33)34-17-7-6-8-18-34)59-45-32-41-35-19-9-12-24-42(35)57(2,3)52(41)51-39-23-15-22-38-49-36-20-10-14-26-47(36)62-56(49)60(54(38)39)58(53(45)51)43-28-30-48-50(55(43)59)37-21-11-13-25-46(37)61-48/h6-15,17-32H,4-5,16H2,1-3H3
• InChIKey: NVZJAYLKUKVDMB-UHFFFAOYSA-N
• XLogP: 15.11
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.92
LogP ≤ 5	15.11
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-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

The IUPAC name of 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene (CID 174140537) is 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene.

What is the SMILES notation for 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

The canonical SMILES for 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene is CCCCc1ccc(N2c3cc4c(c5c3B(c3ccc6sc7ccccc7c6c32)n2c3sc6ccccc6c3c3cccc-5c32)C(C)(C)c2ccccc2-4)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

The InChIKey is NVZJAYLKUKVDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H41BN2S2/c1-4-5-16-33-27-29-44(40(31-33)34-17-7-6-8-18-34)59-45-32-41-35-19-9-12-24-42(35)57(2,3)52(41)51-39-23-15-22-38-49-36-20-10-14-26-47(36)62-56(49)60(54(38)39)58(53(45)51)43-28-30-48-50(55(43)59)37-21-11-13-25-46(37)61-48/h6-15,17-32H,4-5,16H2,1-3H3.

What are the key properties of 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene?

13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene has a molecular weight of 828.92 g/mol, XLogP of 15.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-butyl-2-phenylphenyl)-3,3-dimethyl-22,30-dithia-13,28-diaza-27-boradodecacyclo[25.15.1.128,38.02,10.04,9.012,43.014,26.015,23.016,21.029,37.031,36.042,44]tetratetraconta-1,4,6,8,10,12(43),14(26),15(23),16,18,20,24,29(37),31,33,35,38(44),39,41-nonadecaene is sourced from PubChem (CID 174140537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).