2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

C70H60N4O3 — CID 177294333

About 2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (PubChem CID 177294333) has the molecular formula C70H60N4O3 and a molecular weight of 1005.28 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-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-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol
• PubChem CID: 177294333
• Molecular Formula: C70H60N4O3
• Molecular Weight: 1005.28 g/mol
• Exact Mass: 1004.47
• IUPAC Name: 2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-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(-c3cccc4c3nc3c5cc6oc7ccc8c9ccccc9oc8c7c6cc5c5ccccc5n43)cccc21
• InChI: InChI=1S/C70H60N4O3/c1-38(2)48-32-41(40-20-12-11-13-21-40)33-49(39(3)4)64(48)74-57-28-19-25-46(63(57)72-68(74)53-34-42(69(5,6)7)35-54(65(53)75)70(8,9)10)45-24-18-27-56-62(45)71-67-51-37-60-52(36-50(51)43-22-14-16-26-55(43)73(56)67)61-59(76-60)31-30-47-44-23-15-17-29-58(44)77-66(47)61/h11-39,75H,1-10H3
• InChIKey: ADBAPMFVCMZBSG-UHFFFAOYSA-N
• XLogP: 19.48
• TPSA: 81.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1005.28
LogP ≤ 5	19.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-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-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol (CID 177294333) is 2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-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-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-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-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-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(-c3cccc4c3nc3c5cc6oc7ccc8c9ccccc9oc8c7c6cc5c5ccccc5n43)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

The InChIKey is ADBAPMFVCMZBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H60N4O3/c1-38(2)48-32-41(40-20-12-11-13-21-40)33-49(39(3)4)64(48)74-57-28-19-25-46(63(57)72-68(74)53-34-42(69(5,6)7)35-54(65(53)75)70(8,9)10)45-24-18-27-56-62(45)71-67-51-37-60-52(36-50(51)43-22-14-16-26-55(43)73(56)67)61-59(76-60)31-30-47-44-23-15-17-29-58(44)77-66(47)61/h11-39,75H,1-10H3.

What are the key properties of 2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[4-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol has a molecular weight of 1005.28 g/mol, XLogP of 19.48, 6 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-(6,17-dioxa-22,29-diazanonacyclo[18.15.0.03,18.04,16.05,13.07,12.021,29.023,28.030,35]pentatriaconta-1,3(18),4(16),5(13),7,9,11,14,19,21,23,25,27,30,32,34-hexadecaen-24-yl)-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]phenol is sourced from PubChem (CID 177294333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).