41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene

C69H65BN2S2 — CID 174140274

About 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene

41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene (PubChem CID 174140274) has the molecular formula C69H65BN2S2 and a molecular weight of 997.24 g/mol. Its IUPAC name is 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene.

Molecular Properties

• Compound Name: 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene
• PubChem CID: 174140274
• Molecular Formula: C69H65BN2S2
• Molecular Weight: 997.24 g/mol
• Exact Mass: 996.47
• IUPAC Name: 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene
• SMILES: CCCCc1ccc(N2B3c4sc5ccccc5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc5c(sc6ccccc65)c(c43)-c3ccc4c(c32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)cc1
• InChI: InChI=1S/C69H65BN2S2/c1-9-11-20-42-28-31-45(32-29-42)72-63-48(33-34-52-60(63)51-39-54-55(41-53(51)69(52,7)8)68(5,6)37-36-67(54,3)4)61-62-57(40-50-46-24-16-18-26-58(46)73-65(50)61)71(64-47-25-17-19-27-59(47)74-66(64)70(62)72)56-35-30-43(21-12-10-2)38-49(56)44-22-14-13-15-23-44/h13-19,22-35,38-41H,9-12,20-21,36-37H2,1-8H3
• InChIKey: HARCLQJTYCSQFD-UHFFFAOYSA-N
• XLogP: 18.98
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	997.24
LogP ≤ 5	18.98
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 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

The IUPAC name of 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene (CID 174140274) is 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene.

What is the SMILES notation for 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

The canonical SMILES for 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene is CCCCc1ccc(N2B3c4sc5ccccc5c4N(c4ccc(CCCC)cc4-c4ccccc4)c4cc5c(sc6ccccc65)c(c43)-c3ccc4c(c32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)cc1.

What is the InChIKey of 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

The InChIKey is HARCLQJTYCSQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65BN2S2/c1-9-11-20-42-28-31-45(32-29-42)72-63-48(33-34-52-60(63)51-39-54-55(41-53(51)69(52,7)8)68(5,6)37-36-67(54,3)4)61-62-57(40-50-46-24-16-18-26-58(46)73-65(50)61)71(64-47-25-17-19-27-59(47)74-66(64)70(62)72)56-35-30-43(21-12-10-2)38-49(56)44-22-14-13-15-23-44/h13-19,22-35,38-41H,9-12,20-21,36-37H2,1-8H3.

What are the key properties of 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene?

41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene has a molecular weight of 997.24 g/mol, XLogP of 18.98, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 41-(4-butylphenyl)-11-(4-butyl-2-phenylphenyl)-28,28,32,32,35,35-hexamethyl-3,21-dithia-11,41-diaza-1-boraundecacyclo[21.18.1.02,10.04,9.012,42.014,22.015,20.024,40.027,39.029,38.031,36]dotetraconta-2(10),4,6,8,12(42),13,15,17,19,22,24(40),25,27(39),29,31(36),37-hexadecaene is sourced from PubChem (CID 174140274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).