2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum

C49H45N4OPt- — CID 140902933

IUPAC2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum
SMILESCn1c(-c2ccccc2O)nc2c(-c3[c-]c(N(c4ccccn4)c4cccc5ccccc45)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cccc21.[Pt]
InChIInChI=1S/C49H45N4O.Pt/c1-48(2,3)36-27-34(28-37(31-36)49(4,5)6)33-26-35(40-20-15-22-43-46(40)51-47(52(43)7)41-19-10-11-23-44(41)54)30-38(29-33)53(45-24-12-13-25-50-45)42-21-14-17-32-16-8-9-18-39(32)42;/h8-29,31,54H,1-7H3;/q-1;
InChIKeyIKOOXOUJTVCAIM-UHFFFAOYSA-N
MW901.00 g/mol
LogP12.69
Rot. Bonds6

About 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum

2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum (PubChem CID 140902933) has the molecular formula C49H45N4OPt- and a molecular weight of 901.00 g/mol. Its IUPAC name is 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum.

Molecular Properties

Compound Name2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum
PubChem CID140902933
Molecular FormulaC49H45N4OPt-
Molecular Weight901.00 g/mol
Exact Mass900.32
IUPAC Name2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum
SMILESCn1c(-c2ccccc2O)nc2c(-c3[c-]c(N(c4ccccn4)c4cccc5ccccc45)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cccc21.[Pt]
InChIInChI=1S/C49H45N4O.Pt/c1-48(2,3)36-27-34(28-37(31-36)49(4,5)6)33-26-35(40-20-15-22-43-46(40)51-47(52(43)7)41-19-10-11-23-44(41)54)30-38(29-33)53(45-24-12-13-25-50-45)42-21-14-17-32-16-8-9-18-39(32)42;/h8-29,31,54H,1-7H3;/q-1;
InChIKeyIKOOXOUJTVCAIM-UHFFFAOYSA-N
XLogP12.69
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.00
LogP ≤ 512.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168274980
2,6-Dimethyl-4-[2-methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168280997
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168281720
2-(4-hydroxyphenyl)-1-{2-[4-(4-methylpyridin-2-yl)piperazin-1-yl]ethyl}-5,6-dihydro-4H-pyrrolo[3,2,1-ij]quinoline
CID 10095397
2,6-Dimethyl-4-(3-quinolin-6-ylimidazo[1,2-a]pyrazin-6-yl)phenol
CID 117769677
2-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]phenol
CID 168284340
4-[2-Methyl-1-(1-methylpiperidin-4-yl)imidazo[4,5-c]quinolin-8-yl]-2-(trifluoromethyl)phenol
CID 168288168
1-(Benzo[f]pyrido[2,3-b]quinoxalin-5-yl)naphthalen-2-ol
CID 136007880
6-[[(6-Methyl-9-indolo[3,2-b]quinoxalinyl)amino]methylidene]-1-cyclohexa-2,4-dienone
CID 1547739
2-(11,13,18-Triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,8,10,12(17),13,15-nonaen-8-yl)naphthalen-1-ol
CID 136007888
1-[(E)-({2-Phenylimidazo[1,2-A]pyridin-8-YL}imino)methyl]naphthalen-2-OL
CID 5179800
1-(15,17,22-Triazapentacyclo[12.8.0.03,12.04,9.016,21]docosa-1(22),3(12),4,6,8,10,14,16(21),17,19-decaen-10-yl)naphthalen-2-ol
CID 71591409

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum?
The IUPAC name of 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum (CID 140902933) is 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum.
What is the SMILES notation for 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum?
The canonical SMILES for 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum is Cn1c(-c2ccccc2O)nc2c(-c3[c-]c(N(c4ccccn4)c4cccc5ccccc45)cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c3)cccc21.[Pt].
What is the InChIKey of 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum?
The InChIKey is IKOOXOUJTVCAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H45N4O.Pt/c1-48(2,3)36-27-34(28-37(31-36)49(4,5)6)33-26-35(40-20-15-22-43-46(40)51-47(52(43)7)41-19-10-11-23-44(41)54)30-38(29-33)53(45-24-12-13-25-50-45)42-21-14-17-32-16-8-9-18-39(32)42;/h8-29,31,54H,1-7H3;/q-1;.
What are the key properties of 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum?
2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum has a molecular weight of 901.00 g/mol, XLogP of 12.69, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(3,5-ditert-butylphenyl)-5-[naphthalen-1-yl(pyridin-2-yl)amino]benzene-6-id-1-yl]-1-methylbenzimidazol-2-yl]phenol;platinum is sourced from PubChem (CID 140902933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).