5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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

C58H69BN2O — CID 167373005

About 5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 167373005) has the molecular formula C58H69BN2O and a molecular weight of 821.01 g/mol. Its IUPAC name is 5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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: 167373005
• Molecular Formula: C58H69BN2O
• Molecular Weight: 821.01 g/mol
• Exact Mass: 820.55
• IUPAC Name: 5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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(C(C)(C)C)cc1)c1oc4ccc(C(C)(C)C)cc4c1B3c1cc3c(cc1N2c1cc2c(cc1C)C(C)(C)CCC2(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C58H69BN2O/c1-34-27-47-51-48(28-34)61(45-32-42-40(29-35(45)2)55(9,10)23-25-57(42,13)14)46-33-43-41(56(11,12)24-26-58(43,15)16)31-44(46)59(51)50-39-30-37(54(6,7)8)19-22-49(39)62-52(50)60(47)38-20-17-36(18-21-38)53(3,4)5/h17-22,27-33H,23-26H2,1-16H3
• InChIKey: XJOYFTFPGJBEDJ-UHFFFAOYSA-N
• XLogP: 14.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.01
LogP ≤ 5	14.43
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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 167373005) is 5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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(C(C)(C)C)cc1)c1oc4ccc(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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 XJOYFTFPGJBEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H69BN2O/c1-34-27-47-51-48(28-34)61(45-32-42-40(29-35(45)2)55(9,10)23-25-57(42,13)14)46-33-43-41(56(11,12)24-26-58(43,15)16)31-44(46)59(51)50-39-30-37(54(6,7)8)19-22-49(39)62-52(50)60(47)38-20-17-36(18-21-38)53(3,4)5/h17-22,27-33H,23-26H2,1-16H3.

What are the key properties of 5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 821.01 g/mol, XLogP of 14.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-11-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-17-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-9-oxa-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 167373005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).