2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

C74H70N4O3 — CID 169309290

About 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (PubChem CID 169309290) has the molecular formula C74H70N4O3 and a molecular weight of 1063.40 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• PubChem CID: 169309290
• Molecular Formula: C74H70N4O3
• Molecular Weight: 1063.40 g/mol
• Exact Mass: 1062.54
• IUPAC Name: 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccccc3-c3ccccc3)cc(C(C)(C)C)c2)nc2ccc3c(oc4ccc5oc6ccccc6c5c43)c21
• InChI: InChI=1S/C74H70N4O3/c1-42(2)49-27-21-28-50(43(3)4)66(49)78-67-57(34-33-54-64-62(81-69(54)67)36-35-61-63(64)53-26-18-20-32-60(53)80-61)75-70(78)46-37-45(38-47(39-46)72(5,6)7)52-29-22-31-59-65(52)76-71(55-40-48(73(8,9)10)41-56(68(55)79)74(11,12)13)77(59)58-30-19-17-25-51(58)44-23-15-14-16-24-44/h14-43,79H,1-13H3
• InChIKey: XMTYKXHSYBZQEH-UHFFFAOYSA-N
• XLogP: 20.68
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1063.40
LogP ≤ 5	20.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol (CID 169309290) is 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is CC(C)c1cccc(C(C)C)c1-n1c(-c2cc(-c3cccc4c3nc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)n4-c3ccccc3-c3ccccc3)cc(C(C)(C)C)c2)nc2ccc3c(oc4ccc5oc6ccccc6c5c43)c21.

What is the InChIKey of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

The InChIKey is XMTYKXHSYBZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70N4O3/c1-42(2)49-27-21-28-50(43(3)4)66(49)78-67-57(34-33-54-64-62(81-69(54)67)36-35-61-63(64)53-26-18-20-32-60(53)80-61)75-70(78)46-37-45(38-47(39-46)72(5,6)7)52-29-22-31-59-65(52)76-71(55-40-48(73(8,9)10)41-56(68(55)79)74(11,12)13)77(59)58-30-19-17-25-51(58)44-23-15-14-16-24-44/h14-43,79H,1-13H3.

What are the key properties of 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol has a molecular weight of 1063.40 g/mol, XLogP of 20.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[17-[2,6-di(propan-2-yl)phenyl]-9,14-dioxa-17,19-diazahexacyclo[11.10.0.02,10.03,8.015,23.016,20]tricosa-1(13),2(10),3,5,7,11,15(23),16(20),18,21-decaen-18-yl]phenyl]-1-(2-phenylphenyl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 169309290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).