22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene

C63H65BN2S2 — CID 174140310

About 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene

22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene (PubChem CID 174140310) has the molecular formula C63H65BN2S2 and a molecular weight of 925.17 g/mol. Its IUPAC name is 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene.

Molecular Properties

• Compound Name: 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene
• PubChem CID: 174140310
• Molecular Formula: C63H65BN2S2
• Molecular Weight: 925.17 g/mol
• Exact Mass: 924.47
• IUPAC Name: 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene
• SMILES: C/C=C\C=C/C=C1\C=CC=CC1(C)N1B2c3cc(CCCC)cc4c3N(c3cc5sc6ccccc6c5c(c32)-c2cc3c(cc21)sc1cc2c(cc13)C(C)(C)CCC2(C)C)C1(C)CCCCC41C
• InChI: InChI=1S/C63H65BN2S2/c1-10-12-14-15-23-40-24-18-19-28-62(40,8)66-49-37-53-42(43-35-45-46(36-52(43)68-53)60(5,6)31-30-59(45,3)4)34-44(49)56-55-41-25-16-17-26-51(41)67-54(55)38-50-57(56)64(66)48-33-39(22-13-11-2)32-47-58(48)65(50)63(9)29-21-20-27-61(47,63)7/h10,12,14-19,23-26,28,32-38H,11,13,20-22,27,29-31H2,1-9H3/b12-10-,15-14-,40-23+
• InChIKey: CXUBVTKSONTYKQ-DBSXTSQGSA-N
• XLogP: 16.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	925.17
LogP ≤ 5	16.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene?

The IUPAC name of 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene (CID 174140310) is 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene.

What is the SMILES notation for 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene?

The canonical SMILES for 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene is C/C=C\C=C/C=C1\C=CC=CC1(C)N1B2c3cc(CCCC)cc4c3N(c3cc5sc6ccccc6c5c(c32)-c2cc3c(cc21)sc1cc2c(cc13)C(C)(C)CCC2(C)C)C1(C)CCCCC41C.

What is the InChIKey of 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene?

The InChIKey is CXUBVTKSONTYKQ-DBSXTSQGSA-N. The full InChI is InChI=1S/C63H65BN2S2/c1-10-12-14-15-23-40-24-18-19-28-62(40,8)66-49-37-53-42(43-35-45-46(36-52(43)68-53)60(5,6)31-30-59(45,3)4)34-44(49)56-55-41-25-16-17-26-51(41)67-54(55)38-50-57(56)64(66)48-33-39(22-13-11-2)32-47-58(48)65(50)63(9)29-21-20-27-61(47,63)7/h10,12,14-19,23-26,28,32-38H,11,13,20-22,27,29-31H2,1-9H3/b12-10-,15-14-,40-23+.

What are the key properties of 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene?

22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene has a molecular weight of 925.17 g/mol, XLogP of 16.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-butyl-26-[(6E)-6-[(2Z,4Z)-hexa-2,4-dienylidene]-1-methylcyclohexa-2,4-dien-1-yl]-14,19,34,34,37,37-hexamethyl-9,30-dithia-13,26-diaza-25-boradodecacyclo[23.18.1.113,20.02,10.03,8.012,44.014,19.027,43.029,41.031,40.033,38.024,45]pentatetraconta-1(44),2(10),3,5,7,11,20(45),21,23,27(43),28,31,33(38),39,41-pentadecaene is sourced from PubChem (CID 174140310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).