2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

C64H58N4O2 — CID 177294072

About 2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 177294072) has the molecular formula C64H58N4O2 and a molecular weight of 915.19 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177294072
• Molecular Formula: C64H58N4O2
• Molecular Weight: 915.19 g/mol
• Exact Mass: 914.46
• IUPAC Name: 2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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(-c3cccc4c3nc3c5ccc6c7ccccc7oc6c5c5ccccc5n43)cccc21
• InChI: InChI=1S/C64H58N4O2/c1-36(2)47-32-39(38-20-12-11-13-21-38)33-48(37(3)4)58(47)68-53-28-19-25-43(57(53)66-62(68)49-34-40(63(5,6)7)35-50(59(49)69)64(8,9)10)42-24-18-27-52-56(42)65-61-46-31-30-44-41-22-15-17-29-54(41)70-60(44)55(46)45-23-14-16-26-51(45)67(52)61/h11-37,69H,1-10H3
• InChIKey: UWRHPQAYWLSSKM-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-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 177294072) is 2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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(-c3cccc4c3nc3c5ccc6c7ccccc7oc6c5c5ccccc5n43)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

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

What are the key properties of 2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-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-(19-oxa-3,10-diazaheptacyclo[15.11.0.02,10.04,9.011,16.018,26.020,25]octacosa-1(17),2,4,6,8,11,13,15,18(26),20,22,24,27-tridecaen-5-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177294072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).