2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol

C58H54N4O — CID 164746148

IUPAC2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)c2cccn2c2ccc(-c3cc(-c5ccccc5)ccn3)cc42)c(-c2ccccc2)c1
InChIInChI=1S/C58H54N4O/c1-56(2,3)40-23-26-50(43(33-40)37-19-14-11-15-20-37)62-51-27-24-42-48-21-16-30-61(48)49-25-22-39(47-32-38(28-29-59-47)36-17-12-10-13-18-36)31-44(49)52(42)53(51)60-55(62)45-34-41(57(4,5)6)35-46(54(45)63)58(7,8)9/h10-35,63H,1-9H3
InChIKeyRPBCPHWOECAFRU-UHFFFAOYSA-N
MW823.10 g/mol
LogP15.25
Rot. Bonds5

About 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol

2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol (PubChem CID 164746148) has the molecular formula C58H54N4O and a molecular weight of 823.10 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol
PubChem CID164746148
Molecular FormulaC58H54N4O
Molecular Weight823.10 g/mol
Exact Mass822.43
IUPAC Name2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)c2cccn2c2ccc(-c3cc(-c5ccccc5)ccn3)cc42)c(-c2ccccc2)c1
InChIInChI=1S/C58H54N4O/c1-56(2,3)40-23-26-50(43(33-40)37-19-14-11-15-20-37)62-51-27-24-42-48-21-16-30-61(48)49-25-22-39(47-32-38(28-29-59-47)36-17-12-10-13-18-36)31-44(49)52(42)53(51)60-55(62)45-34-41(57(4,5)6)35-46(54(45)63)58(7,8)9/h10-35,63H,1-9H3
InChIKeyRPBCPHWOECAFRU-UHFFFAOYSA-N
XLogP15.25
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.10
LogP ≤ 515.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-2,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),3,5,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol
CID 164746100
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-tert-butyl-5-[4-(3-phenylphenyl)-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153476868
2,4-ditert-butyl-6-[3-(4-phenyl-2-propan-2-ylphenyl)-10-(4-phenyl-2-pyridinyl)naphtho[1,2-e]benzimidazol-2-yl]phenol
CID 164746231
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-(4-phenyl-2-pyridinyl)phenyl]-1-(2,4-diphenylphenyl)benzimidazol-2-yl]phenol
CID 140833244
2,4-ditert-butyl-6-[6-(4-tert-butyl-2-phenylphenyl)-11,11-dimethyl-17-(4-phenyl-2-pyridinyl)-13-oxa-4,6-diazapentacyclo[10.7.0.02,10.03,7.014,19]nonadeca-1(12),2(10),3(7),4,8,14(19),15,17-octaen-5-yl]phenol
CID 164796533
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[9-(3,5-ditert-butylphenyl)carbazol-3-yl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 177093891
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-(4-fluorophenyl)-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 164518281
2-[4-[3-[4-[3,4-bis(trideuteriomethyl)phenyl]-2-pyridinyl]-5-phenylphenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]-4,6-ditert-butylphenol
CID 153477054
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-phenyl-5-[4-[4-phenyl-3-(trideuteriomethyl)phenyl]-2-pyridinyl]phenyl]benzimidazol-2-yl]phenol
CID 153479624
2,4-ditert-butyl-6-[4-[3-tert-butyl-5-[4-[4-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]phenyl]-2-pyridinyl]phenyl]-1-(4-tert-butyl-2-phenylphenyl)benzimidazol-2-yl]phenol
CID 153477494
2,4-ditert-butyl-6-[1-(4-tert-butyl-2-phenylphenyl)-4-[3-[4-(4-phenylphenyl)-2-pyridinyl]benzene-2-id-1-yl]benzimidazol-2-yl]phenol;platinum
CID 167355310
2,4-ditert-butyl-6-[1-(2-phenylphenyl)-4-[3-phenyl-5-(4-phenyl-2-pyridinyl)phenyl]benzimidazol-2-yl]phenol
CID 140833221

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol (CID 164746148) is 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)c2cccn2c2ccc(-c3cc(-c5ccccc5)ccn3)cc42)c(-c2ccccc2)c1.
What is the InChIKey of 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol?
The InChIKey is RPBCPHWOECAFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54N4O/c1-56(2,3)40-23-26-50(43(33-40)37-19-14-11-15-20-37)62-51-27-24-42-48-21-16-30-61(48)49-25-22-39(47-32-38(28-29-59-47)36-17-12-10-13-18-36)31-44(49)52(42)53(51)60-55(62)45-34-41(57(4,5)6)35-46(54(45)63)58(7,8)9/h10-35,63H,1-9H3.
What are the key properties of 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol?
2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol has a molecular weight of 823.10 g/mol, XLogP of 15.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[17-(4-tert-butyl-2-phenylphenyl)-10-(4-phenyl-2-pyridinyl)-6,15,17-triazapentacyclo[11.7.0.02,6.07,12.014,18]icosa-1(13),2,4,7(12),8,10,14(18),15,19-nonaen-16-yl]phenol is sourced from PubChem (CID 164746148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).