CID 164772027

C52H47N2O3Pt- — CID 164772027

IUPAC—
SMILESCC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(C6CCCCC6)ccn5)cc5c4oc4c6ccccc6c6ccccc6c54)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C52H47N2O3.Pt/c1-51(2,3)33-28-41(47(55)42(29-33)52(4,5)6)50-54-46-37(21-14-22-44(46)56-50)39-25-32(43-27-31(23-24-53-43)30-15-8-7-9-16-30)26-40-45-36-19-12-10-17-34(36)35-18-11-13-20-38(35)49(45)57-48(39)40;/h10-14,17-24,26-30,55H,7-9,15-16H2,1-6H3;/q-1;
InChIKeySDWWHJUVNMXPQA-UHFFFAOYSA-N
MW943.04 g/mol
LogP14.58
Rot. Bonds4

About CID 164772027

CID 164772027 (PubChem CID 164772027) has the molecular formula C52H47N2O3Pt- and a molecular weight of 943.04 g/mol.

Molecular Properties

Compound NameCID 164772027
PubChem CID164772027
Molecular FormulaC52H47N2O3Pt-
Molecular Weight943.04 g/mol
Exact Mass942.32
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(C6CCCCC6)ccn5)cc5c4oc4c6ccccc6c6ccccc6c54)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C52H47N2O3.Pt/c1-51(2,3)33-28-41(47(55)42(29-33)52(4,5)6)50-54-46-37(21-14-22-44(46)56-50)39-25-32(43-27-31(23-24-53-43)30-15-8-7-9-16-30)26-40-45-36-19-12-10-17-34(36)35-18-11-13-20-38(35)49(45)57-48(39)40;/h10-14,17-24,26-30,55H,7-9,15-16H2,1-6H3;/q-1;
InChIKeySDWWHJUVNMXPQA-UHFFFAOYSA-N
XLogP14.58
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.04
LogP ≤ 514.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-Methyl-3-[6-(trifluoromethyl)quinolin-8-yl]benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;platinum
CID 177110120
2-[4-[3-(6-Tert-butylquinolin-8-yl)-5-(trifluoromethyl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110173
4-Tert-butyl-2-[4-[3-[6-(2,4-dimethylpentan-3-yl)-4-methylquinolin-8-yl]benzene-2-id-1-yl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110215
4-Tert-butyl-2-[6-[difluoro(phenyl)methyl]-4-[3-(8-methyl-1,5-naphthyridin-4-yl)benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110462
2-[4-[3-Tert-butyl-5-[6-[difluoro(phenyl)methyl]quinolin-8-yl]benzene-6-id-1-yl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177110548
Platinum;2-[4-[3-[6-(trifluoromethyl)quinolin-8-yl]benzene-2-id-1-yl]-1,3-benzoxazol-2-yl]phenol
CID 177110673
4-Tert-butyl-2-[4-[3-(6-tert-butyl-4-methylquinolin-8-yl)benzene-2-id-1-yl]-6-[4-(trifluoromethyl)phenyl]-1,3-benzoxazol-2-yl]phenol;platinum
CID 177111016
10,11-Bis-(1,3-benzoxazol-2-yl)-1,3,4,6,8,13-hexahydroxy-phenanthro[1,10,9,8-opqra]perylene-7,14-dione
CID 137228105
ZINC;acetonitrile;3-[4-[[bis(pyridin-2-ylmethyl)amino]methyl]-1,3-benzoxazol-2-yl]naphthalen-2-ol;diperchlorate
CID 139137666
Bis(1-(1,3-benzoxazol-2-yl)naphthalen-2-olate);hafnium(4+);bis(2-methylpropan-2-olate)
CID 139173225
Tris(3-(1,3-benzoxazol-2-yl)naphthalen-2-olate);ethoxyethane;scandium(3+)
CID 139199026
2-(1,3-Benzoxazol-2-yl)phenol;iridium;bis(1-phenylisoquinoline)
CID 139258425

Frequently Asked Questions

What is the IUPAC name of CID 164772027?
The IUPAC name of CID 164772027 (CID 164772027) is not available.
What is the SMILES notation for CID 164772027?
The canonical SMILES for CID 164772027 is CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(C6CCCCC6)ccn5)cc5c4oc4c6ccccc6c6ccccc6c54)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 164772027?
The InChIKey is SDWWHJUVNMXPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H47N2O3.Pt/c1-51(2,3)33-28-41(47(55)42(29-33)52(4,5)6)50-54-46-37(21-14-22-44(46)56-50)39-25-32(43-27-31(23-24-53-43)30-15-8-7-9-16-30)26-40-45-36-19-12-10-17-34(36)35-18-11-13-20-38(35)49(45)57-48(39)40;/h10-14,17-24,26-30,55H,7-9,15-16H2,1-6H3;/q-1;.
What are the key properties of CID 164772027?
CID 164772027 has a molecular weight of 943.04 g/mol, XLogP of 14.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164772027 is sourced from PubChem (CID 164772027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).