11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene

C60H64BFN2S — CID 167384440

About 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene

11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene (PubChem CID 167384440) has the molecular formula C60H64BFN2S and a molecular weight of 875.06 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene
• PubChem CID: 167384440
• Molecular Formula: C60H64BFN2S
• Molecular Weight: 875.06 g/mol
• Exact Mass: 874.49
• IUPAC Name: 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene
• SMILES: Cc1ccc2sc3c(c2c1)N(c1ccc(C(C)(C)C)cc1C)c1cc(F)cc2c1B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C60H64BFN2S/c1-35-19-22-52-41(27-35)54-55(65-52)61-46-32-43-45(60(12,13)26-24-58(43,8)9)34-49(46)63(48-33-44-42(57(6,7)23-25-59(44,10)11)31-40(48)37-17-15-14-16-18-37)50-29-39(62)30-51(53(50)61)64(54)47-21-20-38(28-36(47)2)56(3,4)5/h14-22,27-34H,23-26H2,1-13H3
• InChIKey: TXSMALODHKPDJH-UHFFFAOYSA-N
• XLogP: 15.40
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.06
LogP ≤ 5	15.40
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 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene?

The IUPAC name of 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene (CID 167384440) is 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene.

What is the SMILES notation for 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene?

The canonical SMILES for 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene is Cc1ccc2sc3c(c2c1)N(c1ccc(C(C)(C)C)cc1C)c1cc(F)cc2c1B3c1cc3c(cc1N2c1cc2c(cc1-c1ccccc1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene?

The InChIKey is TXSMALODHKPDJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H64BFN2S/c1-35-19-22-52-41(27-35)54-55(65-52)61-46-32-43-45(60(12,13)26-24-58(43,8)9)34-49(46)63(48-33-44-42(57(6,7)23-25-59(44,10)11)31-40(48)37-17-15-14-16-18-37)50-29-39(62)30-51(53(50)61)64(54)47-21-20-38(28-36(47)2)56(3,4)5/h14-22,27-34H,23-26H2,1-13H3.

What are the key properties of 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene?

11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene has a molecular weight of 875.06 g/mol, XLogP of 15.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-3-phenyl-6,7-dihydronaphthalen-2-yl)-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),5,7,12(28),13,15,18,20(25),26-decaene is sourced from PubChem (CID 167384440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).