36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene

C65H45BN2S — CID 174128352

About 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene

36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene (PubChem CID 174128352) has the molecular formula C65H45BN2S and a molecular weight of 896.97 g/mol. Its IUPAC name is 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene.

Molecular Properties

• Compound Name: 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
• PubChem CID: 174128352
• Molecular Formula: C65H45BN2S
• Molecular Weight: 896.97 g/mol
• Exact Mass: 896.34
• IUPAC Name: 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene
• SMILES: Cc1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C65H45BN2S/c1-40-34-37-54(47(38-40)41-20-7-4-8-21-41)67-56-39-48-44-26-14-18-33-57(44)69-63(48)59-46-28-19-31-52-61(46)68(55-32-17-16-30-50(55)65(52,42-22-9-5-10-23-42)43-24-11-6-12-25-43)66(60(56)59)53-36-35-51-58(62(53)67)45-27-13-15-29-49(45)64(51,2)3/h4-39H,1-3H3
• InChIKey: VBLMGUJNNJXDHD-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.97
LogP ≤ 5	15.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

The IUPAC name of 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene (CID 174128352) is 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene.

What is the SMILES notation for 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

The canonical SMILES for 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene is Cc1ccc(N2c3cc4c(sc5ccccc54)c4c3B(c3ccc5c(c32)-c2ccccc2C5(C)C)N2c3ccccc3C(c3ccccc3)(c3ccccc3)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

The InChIKey is VBLMGUJNNJXDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45BN2S/c1-40-34-37-54(47(38-40)41-20-7-4-8-21-41)67-56-39-48-44-26-14-18-33-57(44)69-63(48)59-46-28-19-31-52-61(46)68(55-32-17-16-30-50(55)65(52,42-22-9-5-10-23-42)43-24-11-6-12-25-43)66(60(56)59)53-36-35-51-58(62(53)67)45-27-13-15-29-49(45)64(51,2)3/h4-39H,1-3H3.

What are the key properties of 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene?

36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene has a molecular weight of 896.97 g/mol, XLogP of 15.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 36,36-dimethyl-27-(4-methyl-2-phenylphenyl)-9,9-diphenyl-17-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene is sourced from PubChem (CID 174128352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).