2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol

C70H61N5O — CID 177294196

About 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol

2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol (PubChem CID 177294196) has the molecular formula C70H61N5O and a molecular weight of 988.29 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol.

Molecular Properties

• Compound Name: 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol
• PubChem CID: 177294196
• Molecular Formula: C70H61N5O
• Molecular Weight: 988.29 g/mol
• Exact Mass: 987.49
• IUPAC Name: 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)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(-c3cccc4c3nc3c5ccc6c(c7cccc8c9ccccc9n6c87)c5c5ccccc5n43)cccc21
• InChI: InChI=1S/C70H61N5O/c1-39(2)51-35-42(41-21-12-11-13-22-41)36-52(40(3)4)65(51)75-59-32-20-26-46(63(59)72-68(75)53-37-43(69(5,6)7)38-54(66(53)76)70(8,9)10)45-25-19-31-58-62(45)71-67-50-33-34-57-61(60(50)48-24-15-17-30-56(48)74(58)67)49-28-18-27-47-44-23-14-16-29-55(44)73(57)64(47)49/h11-40,76H,1-10H3
• InChIKey: XNRLMOSYRZBGNF-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 59.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	988.29
LogP ≤ 5	18.83
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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol?

The IUPAC name of 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol (CID 177294196) is 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol.

What is the SMILES notation for 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol?

The canonical SMILES for 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)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(-c3cccc4c3nc3c5ccc6c(c7cccc8c9ccccc9n6c87)c5c5ccccc5n43)cccc21.

What is the InChIKey of 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol?

The InChIKey is XNRLMOSYRZBGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H61N5O/c1-39(2)51-35-42(41-21-12-11-13-22-41)36-52(40(3)4)65(51)75-59-32-20-26-46(63(59)72-68(75)53-37-43(69(5,6)7)38-54(66(53)76)70(8,9)10)45-25-19-31-58-62(45)71-67-50-33-34-57-61(60(50)48-24-15-17-30-56(48)74(58)67)49-28-18-27-47-44-23-14-16-29-55(44)73(57)64(47)49/h11-40,76H,1-10H3.

What are the key properties of 2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol?

2,4-ditert-butyl-6-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol has a molecular weight of 988.29 g/mol, XLogP of 18.83, 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-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-4-(10,17,23-triazanonacyclo[21.10.1.02,22.03,19.04,9.010,18.011,16.024,29.030,34]tetratriaconta-1(33),2(22),3(19),4,6,8,11,13,15,17,20,24,26,28,30(34),31-hexadecaen-15-yl)benzimidazol-2-yl]phenol is sourced from PubChem (CID 177294196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).