4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)

C42H45N3OPt — CID 168730558

IUPAC4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)
SMILESCc1cc(CC(C)(C)C)ccc1-c1c(C)ccnc1-c1[c-]c(/N=[C-]/N(c2ccccc2C)c2cc(C(C)(C)C)ccc2O)ccc1.[Pt+2]
InChIInChI=1S/C42H45N3O.Pt/c1-28-13-10-11-16-36(28)45(37-25-33(42(7,8)9)18-20-38(37)46)27-44-34-15-12-14-32(24-34)40-39(29(2)21-22-43-40)35-19-17-31(23-30(35)3)26-41(4,5)6;/h10-23,25,46H,26H2,1-9H3;/q-2;+2
InChIKeyORHMNKZJOCPXEA-UHFFFAOYSA-N
MW802.92 g/mol
LogP11.11
Rot. Bonds7

About 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)

4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+) (PubChem CID 168730558) has the molecular formula C42H45N3OPt and a molecular weight of 802.92 g/mol. Its IUPAC name is 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+).

Molecular Properties

Compound Name4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)
PubChem CID168730558
Molecular FormulaC42H45N3OPt
Molecular Weight802.92 g/mol
Exact Mass802.32
IUPAC Name4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)
SMILESCc1cc(CC(C)(C)C)ccc1-c1c(C)ccnc1-c1[c-]c(/N=[C-]/N(c2ccccc2C)c2cc(C(C)(C)C)ccc2O)ccc1.[Pt+2]
InChIInChI=1S/C42H45N3O.Pt/c1-28-13-10-11-16-36(28)45(37-25-33(42(7,8)9)18-20-38(37)46)27-44-34-15-12-14-32(24-34)40-39(29(2)21-22-43-40)35-19-17-31(23-30(35)3)26-41(4,5)6;/h10-23,25,46H,26H2,1-9H3;/q-2;+2
InChIKeyORHMNKZJOCPXEA-UHFFFAOYSA-N
XLogP11.11
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.92
LogP ≤ 511.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[3-[3-(4-tert-butyl-2-pyridinyl)-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-7-(2,2-dimethylpropyl)-5,5-dimethyl-[1]benzogermolo[3,2-c]pyridine;platinum(2+)
CID 172528382
3-[4-(2,2-dimethylpropyl)-2-methylphenyl]pyridine
CID 91541835
4-(2,2-dimethylpropyl)-2-methyl-1-(4-methylphenyl)benzene
CID 163976840
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-(2,2-dimethylpropyl)phenol
CID 177221556
3-(4-tert-butyl-2-pyridinyl)-N-[3-[5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaen-15-yl]benzene-2-id-1-yl]-N-phenylbenzene-2-id-1-amine;platinum(2+)
CID 164939779
1-(4-tert-butylnaphthalen-2-yl)-7-[4-(2,2-dimethylpropyl)-2-methylphenyl]-8-fluoro-[1]benzoselenolo[2,3-c]pyridine
CID 168736821
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-(2,6-dimethylphenyl)phenyl]phenyl]phenyl]phenyl]-3-(2,6-dimethylphenyl)phenyl]-4-tert-butylpyridine
CID 140838950
15-[3-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-5-(2,2-dimethylpropyl)-17-oxa-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;platinum(2+)
CID 164939669
1-(3,4-dimethylphenyl)-4-(2,2-dimethylpropyl)-2-methylbenzene
CID 162137474
15-[4-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxy-5-methyl-3H-thiophen-3-id-2-yl]-5-(2,2-dimethylpropyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene;platinum(2+)
CID 171724960
16,17-bis(4-tert-butylphenyl)-N-[3-(2,2-dimethylpropyl)phenyl]-N-(2-methylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(20),2(11),3,5,7,9,12,14,16,18-decaen-6-amine
CID 166031952
4-[4-[4-[4-(4-tert-butyl-2-methylphenyl)-2-methylphenyl]-2-methylphenyl]-2-methylphenyl]-2-methylphenol
CID 123751575

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)?
The IUPAC name of 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+) (CID 168730558) is 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+).
What is the SMILES notation for 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)?
The canonical SMILES for 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+) is Cc1cc(CC(C)(C)C)ccc1-c1c(C)ccnc1-c1[c-]c(/N=[C-]/N(c2ccccc2C)c2cc(C(C)(C)C)ccc2O)ccc1.[Pt+2].
What is the InChIKey of 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)?
The InChIKey is ORHMNKZJOCPXEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45N3O.Pt/c1-28-13-10-11-16-36(28)45(37-25-33(42(7,8)9)18-20-38(37)46)27-44-34-15-12-14-32(24-34)40-39(29(2)21-22-43-40)35-19-17-31(23-30(35)3)26-41(4,5)6;/h10-23,25,46H,26H2,1-9H3;/q-2;+2.
What are the key properties of 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+)?
4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+) has a molecular weight of 802.92 g/mol, XLogP of 11.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[N-[[3-[3-[4-(2,2-dimethylpropyl)-2-methylphenyl]-4-methyl-2-pyridinyl]benzene-2-id-1-yl]iminomethyl]-2-methylanilino]phenol;platinum(2+) is sourced from PubChem (CID 168730558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).