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

C59H57N3O2 — CID 164796533

IUPAC2,4-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
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)C(C)(C)c2oc3ccc(-c5cc(-c6ccccc6)ccn5)cc3c2-4)c(-c2ccccc2)c1
InChIInChI=1S/C59H57N3O2/c1-56(2,3)39-23-25-47(41(32-39)36-20-16-13-17-21-36)62-48-26-24-44-51(52(48)61-55(62)43-33-40(57(4,5)6)34-45(53(43)63)58(7,8)9)50-42-30-38(22-27-49(42)64-54(50)59(44,10)11)46-31-37(28-29-60-46)35-18-14-12-15-19-35/h12-34,63H,1-11H3
InChIKeyYMVPBVYZSJDHKG-UHFFFAOYSA-N
MW840.12 g/mol
LogP15.74
Rot. Bonds5

About 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

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 (PubChem CID 164796533) has the molecular formula C59H57N3O2 and a molecular weight of 840.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2,4-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
PubChem CID164796533
Molecular FormulaC59H57N3O2
Molecular Weight840.12 g/mol
Exact Mass839.45
IUPAC Name2,4-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
SMILESCC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)C(C)(C)c2oc3ccc(-c5cc(-c6ccccc6)ccn5)cc3c2-4)c(-c2ccccc2)c1
InChIInChI=1S/C59H57N3O2/c1-56(2,3)39-23-25-47(41(32-39)36-20-16-13-17-21-36)62-48-26-24-44-51(52(48)61-55(62)43-33-40(57(4,5)6)34-45(53(43)63)58(7,8)9)50-42-30-38(22-27-49(42)64-54(50)59(44,10)11)46-31-37(28-29-60-46)35-18-14-12-15-19-35/h12-34,63H,1-11H3
InChIKeyYMVPBVYZSJDHKG-UHFFFAOYSA-N
XLogP15.74
TPSA64.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.12
LogP ≤ 515.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

CID 164796492
CID 164796492
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
CID 164796582
CID 164796582
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-[1-(4-tert-butyl-2-phenylphenyl)-4-[2-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]dibenzofuran-4-yl]benzimidazol-2-yl]phenol
CID 162783141
2,4-ditert-butyl-6-[3-(4-tert-butyl-2-phenylphenyl)-6-(2,6-dimethylphenyl)-7-methyl-10-(4-phenyl-2-pyridinyl)benzimidazolo[5,4-c][1,2]benzazaborinin-2-yl]phenol
CID 164746211
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-[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-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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(-n2c(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc3c4c(ccc32)C(C)(C)c2oc3ccc(-c5cc(-c6ccccc6)ccn5)cc3c2-4)c(-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is YMVPBVYZSJDHKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H57N3O2/c1-56(2,3)39-23-25-47(41(32-39)36-20-16-13-17-21-36)62-48-26-24-44-51(52(48)61-55(62)43-33-40(57(4,5)6)34-45(53(43)63)58(7,8)9)50-42-30-38(22-27-49(42)64-54(50)59(44,10)11)46-31-37(28-29-60-46)35-18-14-12-15-19-35/h12-34,63H,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 840.12 g/mol, XLogP of 15.74, 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-[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 is sourced from PubChem (CID 164796533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).