2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

C64H58N4O2 — CID 177294352

About 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 177294352) has the molecular formula C64H58N4O2 and a molecular weight of 915.19 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177294352
• Molecular Formula: C64H58N4O2
• Molecular Weight: 915.19 g/mol
• Exact Mass: 914.46
• IUPAC Name: 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cn4c5ccccc5c5c(ccc6oc7ccc8ccccc8c7c65)c4n3)cccc21
• InChI: InChI=1S/C64H58N4O2/c1-36(2)46-31-40(38-19-12-11-13-20-38)32-47(37(3)4)59(46)68-52-26-18-24-43(58(52)66-62(68)48-33-41(63(5,6)7)34-49(60(48)69)64(8,9)10)50-35-67-51-25-17-16-23-44(51)55-45(61(67)65-50)28-30-54-57(55)56-42-22-15-14-21-39(42)27-29-53(56)70-54/h11-37,69H,1-10H3
• InChIKey: XSUJRUHTTCJLHQ-UHFFFAOYSA-N
• XLogP: 17.58
• TPSA: 68.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.19
LogP ≤ 5	17.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 177294352) is 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is CC(C)c1cc(-c2ccccc2)cc(C(C)C)c1-n1c(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2O)nc2c(-c3cn4c5ccccc5c5c(ccc6oc7ccc8ccccc8c7c65)c4n3)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is XSUJRUHTTCJLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H58N4O2/c1-36(2)46-31-40(38-19-12-11-13-20-38)32-47(37(3)4)59(46)68-52-26-18-24-43(58(52)66-62(68)48-33-41(63(5,6)7)34-49(60(48)69)64(8,9)10)50-35-67-51-25-17-16-23-44(51)55-45(61(67)65-50)28-30-54-57(55)56-42-22-15-14-21-39(42)27-29-53(56)70-54/h11-37,69H,1-10H3.

What are the key properties of 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 915.19 g/mol, XLogP of 17.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-(13-oxa-19,22-diazaheptacyclo[15.11.0.02,14.03,12.04,9.018,22.023,28]octacosa-1(17),2(14),3(12),4,6,8,10,15,18,20,23,25,27-tridecaen-20-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177294352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).