7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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

C59H59BN2O — CID 167373854

About 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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

7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 167373854) has the molecular formula C59H59BN2O and a molecular weight of 822.95 g/mol. Its IUPAC name is 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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: 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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: 167373854
• Molecular Formula: C59H59BN2O
• Molecular Weight: 822.95 g/mol
• Exact Mass: 822.47
• IUPAC Name: 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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: Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)c4ccccc14)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C59H59BN2O/c1-36-31-50-53-51(32-36)62(48-27-26-41(37-17-13-12-14-18-37)42-19-15-16-20-43(42)48)54-44-33-39(57(5,6)7)23-28-52(44)63-55(54)60(53)47-34-45-46(59(10,11)30-29-58(45,8)9)35-49(47)61(50)40-24-21-38(22-25-40)56(2,3)4/h12-28,31-35H,29-30H2,1-11H3
• InChIKey: FUHUFPJXWOPYAL-UHFFFAOYSA-N
• XLogP: 14.59
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.95
LogP ≤ 5	14.59
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 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 167373854) is 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 Cc1cc2c3c(c1)N(c1ccc(-c4ccccc4)c4ccccc14)c1c(oc4ccc(C(C)(C)C)cc14)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)C(C)(C)CCC3(C)C.

What is the InChIKey of 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 FUHUFPJXWOPYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H59BN2O/c1-36-31-50-53-51(32-36)62(48-27-26-41(37-17-13-12-14-18-37)42-19-15-16-20-43(42)48)54-44-33-39(57(5,6)7)23-28-52(44)63-55(54)60(53)47-34-45-46(59(10,11)30-29-58(45,8)9)35-49(47)61(50)40-24-21-38(22-25-40)56(2,3)4/h12-28,31-35H,29-30H2,1-11H3.

What are the key properties of 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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?

7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 822.95 g/mol, XLogP of 14.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-17-(4-tert-butylphenyl)-14,21,21,24,24-pentamethyl-11-(4-phenylnaphthalen-1-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 167373854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).