5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene

C60H65BN2S — CID 167373853

About 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene

5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene (PubChem CID 167373853) has the molecular formula C60H65BN2S and a molecular weight of 857.07 g/mol. Its IUPAC name is 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 167373853
• Molecular Formula: C60H65BN2S
• Molecular Weight: 857.07 g/mol
• Exact Mass: 856.50
• IUPAC Name: 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C60H65BN2S/c1-36-29-50-54-51(30-36)63(48-34-45-43(31-37(48)2)57(6,7)25-27-59(45,10)11)49-35-46-44(58(8,9)26-28-60(46,12)13)33-47(49)61(54)53-42-32-40(56(3,4)5)21-24-52(42)64-55(53)62(50)41-22-19-39(20-23-41)38-17-15-14-16-18-38/h14-24,29-35H,25-28H2,1-13H3
• InChIKey: CINSCZPZTFEYAG-UHFFFAOYSA-N
• XLogP: 15.26
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.07
LogP ≤ 5	15.26
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 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene (CID 167373853) is 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene is Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)cc1)c1sc4ccc(C(C)(C)C)cc4c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene?

The InChIKey is CINSCZPZTFEYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H65BN2S/c1-36-29-50-54-51(30-36)63(48-34-45-43(31-37(48)2)57(6,7)25-27-59(45,10)11)49-35-46-44(58(8,9)26-28-60(46,12)13)33-47(49)61(54)53-42-32-40(56(3,4)5)21-24-52(42)64-55(53)62(50)41-22-19-39(20-23-41)38-17-15-14-16-18-38/h14-24,29-35H,25-28H2,1-13H3.

What are the key properties of 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene?

5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene has a molecular weight of 857.07 g/mol, XLogP of 15.26, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-11-(4-phenylphenyl)-9-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.03,8.012,28.018,27.020,25]octacosa-2(10),3(8),4,6,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167373853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).