11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene

C54H60BFN2O — CID 163541149

About 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (PubChem CID 163541149) has the molecular formula C54H60BFN2O and a molecular weight of 782.90 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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 163541149
• Molecular Formula: C54H60BFN2O
• Molecular Weight: 782.90 g/mol
• Exact Mass: 782.48
• IUPAC Name: 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1ccc2oc3c(c2c1)N(c1ccc(C(C)(C)C)cc1C)c1cc(F)cc2c1B3c1cc3c(cc1N2c1ccc2c(c1)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C54H60BFN2O/c1-31-14-19-46-36(24-31)48-49(59-46)55-41-29-39-40(54(12,13)23-22-53(39,10)11)30-43(41)57(35-16-17-37-38(28-35)52(8,9)21-20-51(37,6)7)44-26-34(56)27-45(47(44)55)58(48)42-18-15-33(25-32(42)2)50(3,4)5/h14-19,24-30H,20-23H2,1-13H3
• InChIKey: FBEMSYMTCVLLMV-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.90
LogP ≤ 5	13.27
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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene (CID 163541149) is 11-(4-tert-butyl-2-methylphenyl)-14-fluoro-7,21,21,24,24-pentamethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is Cc1ccc2oc3c(c2c1)N(c1ccc(C(C)(C)C)cc1C)c1cc(F)cc2c1B3c1cc3c(cc1N2c1ccc2c(c1)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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene?

The InChIKey is FBEMSYMTCVLLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H60BFN2O/c1-31-14-19-46-36(24-31)48-49(59-46)55-41-29-39-40(54(12,13)23-22-53(39,10)11)30-43(41)57(35-16-17-37-38(28-35)52(8,9)21-20-51(37,6)7)44-26-34(56)27-45(47(44)55)58(48)42-18-15-33(25-32(42)2)50(3,4)5/h14-19,24-30H,20-23H2,1-13H3.

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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene has a molecular weight of 782.90 g/mol, XLogP of 13.27, 2 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-6,7-dihydronaphthalen-2-yl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 163541149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).