17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

C60H71BN2S2 — CID 163947791

About 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene

17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (PubChem CID 163947791) has the molecular formula C60H71BN2S2 and a molecular weight of 895.19 g/mol. Its IUPAC name is 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

Molecular Properties

• Compound Name: 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• PubChem CID: 163947791
• Molecular Formula: C60H71BN2S2
• Molecular Weight: 895.19 g/mol
• Exact Mass: 894.52
• IUPAC Name: 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene
• SMILES: CSc1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5sc6c(c5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1
• InChI: InChI=1S/C60H71BN2S2/c1-36-31-48-51-49(32-36)63(46-26-21-39(56(5,6)7)33-42(46)37-17-24-41(64-16)25-18-37)47-35-44-43(57(8,9)27-28-58(44,10)11)34-45(47)61(51)54-52(50-53(65-54)60(14,15)30-29-59(50,12)13)62(48)40-22-19-38(20-23-40)55(2,3)4/h17-26,31-35H,27-30H2,1-16H3
• InChIKey: RWRANYAVVPKYFT-UHFFFAOYSA-N
• XLogP: 15.82
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	895.19
LogP ≤ 5	15.82
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 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The IUPAC name of 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene (CID 163947791) is 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene.

What is the SMILES notation for 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The canonical SMILES for 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is CSc1ccc(-c2cc(C(C)(C)C)ccc2N2c3cc4c(cc3B3c5sc6c(c5N(c5ccc(C(C)(C)C)cc5)c5cc(C)cc2c53)C(C)(C)CCC6(C)C)C(C)(C)CCC4(C)C)cc1.

What is the InChIKey of 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

The InChIKey is RWRANYAVVPKYFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H71BN2S2/c1-36-31-48-51-49(32-36)63(46-26-21-39(56(5,6)7)33-42(46)37-17-24-41(64-16)25-18-37)47-35-44-43(57(8,9)27-28-58(44,10)11)34-45(47)61(51)54-52(50-53(65-54)60(14,15)30-29-59(50,12)13)62(48)40-22-19-38(20-23-40)55(2,3)4/h17-26,31-35H,27-30H2,1-16H3.

What are the key properties of 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene?

17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene has a molecular weight of 895.19 g/mol, XLogP of 15.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[4-tert-butyl-2-(4-methylsulfanylphenyl)phenyl]-11-(4-tert-butylphenyl)-5,5,8,8,14,21,21,24,24-nonamethyl-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),12(28),13,15,18,20(25),26-octaene is sourced from PubChem (CID 163947791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).