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

C54H58BF3N2O — CID 163807664

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

11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene (PubChem CID 163807664) has the molecular formula C54H58BF3N2O and a molecular weight of 818.88 g/mol. Its IUPAC name is 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene.

Molecular Properties

• Compound Name: 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
• PubChem CID: 163807664
• Molecular Formula: C54H58BF3N2O
• Molecular Weight: 818.88 g/mol
• Exact Mass: 818.46
• IUPAC Name: 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc(C(F)(F)F)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2oc3ccccc3c21
• InChI: InChI=1S/C54H58BF3N2O/c1-31-25-32(49(2,3)4)17-20-41(31)60-44-27-33(54(56,57)58)26-43-46(44)55(48-47(60)35-15-13-14-16-45(35)61-48)40-29-38-39(53(11,12)24-23-52(38,9)10)30-42(40)59(43)34-18-19-36-37(28-34)51(7,8)22-21-50(36,5)6/h13-20,25-30H,21-24H2,1-12H3
• InChIKey: NKKUHDGSNJHOLT-UHFFFAOYSA-N
• XLogP: 13.84
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	818.88
LogP ≤ 5	13.84
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)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The IUPAC name of 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene (CID 163807664) is 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene.

What is the SMILES notation for 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

The canonical SMILES for 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene is Cc1cc(C(C)(C)C)ccc1N1c2cc(C(F)(F)F)cc3c2B(c2cc4c(cc2N3c2ccc3c(c2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C)c2oc3ccccc3c21.

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

The InChIKey is NKKUHDGSNJHOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58BF3N2O/c1-31-25-32(49(2,3)4)17-20-41(31)60-44-27-33(54(56,57)58)26-43-46(44)55(48-47(60)35-15-13-14-16-45(35)61-48)40-29-38-39(53(11,12)24-23-52(38,9)10)30-42(40)59(43)34-18-19-36-37(28-34)51(7,8)22-21-50(36,5)6/h13-20,25-30H,21-24H2,1-12H3.

What are the key properties of 11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene?

11-(4-tert-butyl-2-methylphenyl)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene has a molecular weight of 818.88 g/mol, XLogP of 13.84, 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)-21,21,24,24-tetramethyl-17-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-14-(trifluoromethyl)-3-oxa-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4,6,8,12,14,16(28),18,20(25),26-decaene is sourced from PubChem (CID 163807664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).