CID 164771996

C52H41N2O3Pt- — CID 164771996

IUPAC—
SMILESCC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4cc6c(ccc7ccccc76)cc45)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C52H41N2O3.Pt/c1-51(2,3)35-27-42(48(55)43(28-35)52(4,5)6)50-54-47-37(17-12-18-45(47)57-50)40-24-34(44-26-32(21-22-53-44)30-13-8-7-9-14-30)25-41-39-23-33-20-19-31-15-10-11-16-36(31)38(33)29-46(39)56-49(40)41;/h7-23,25-29,55H,1-6H3;/q-1;
InChIKeyUABYUWZOGSWZJF-UHFFFAOYSA-N
MW936.99 g/mol
LogP14.19
Rot. Bonds4

About CID 164771996

CID 164771996 (PubChem CID 164771996) has the molecular formula C52H41N2O3Pt- and a molecular weight of 936.99 g/mol.

Molecular Properties

Compound NameCID 164771996
PubChem CID164771996
Molecular FormulaC52H41N2O3Pt-
Molecular Weight936.99 g/mol
Exact Mass936.28
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4cc6c(ccc7ccccc76)cc45)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C52H41N2O3.Pt/c1-51(2,3)35-27-42(48(55)43(28-35)52(4,5)6)50-54-47-37(17-12-18-45(47)57-50)40-24-34(44-26-32(21-22-53-44)30-13-8-7-9-14-30)25-41-39-23-33-20-19-31-15-10-11-16-36(31)38(33)29-46(39)56-49(40)41;/h7-23,25-29,55H,1-6H3;/q-1;
InChIKeyUABYUWZOGSWZJF-UHFFFAOYSA-N
XLogP14.19
TPSA72.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500936.99
LogP ≤ 514.19
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 164771996?
The IUPAC name of CID 164771996 (CID 164771996) is not available.
What is the SMILES notation for CID 164771996?
The canonical SMILES for CID 164771996 is CC(C)(C)c1cc(-c2nc3c(-c4[c-]c(-c5cc(-c6ccccc6)ccn5)cc5c4oc4cc6c(ccc7ccccc76)cc45)cccc3o2)c(O)c(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 164771996?
The InChIKey is UABYUWZOGSWZJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41N2O3.Pt/c1-51(2,3)35-27-42(48(55)43(28-35)52(4,5)6)50-54-47-37(17-12-18-45(47)57-50)40-24-34(44-26-32(21-22-53-44)30-13-8-7-9-14-30)25-41-39-23-33-20-19-31-15-10-11-16-36(31)38(33)29-46(39)56-49(40)41;/h7-23,25-29,55H,1-6H3;/q-1;.
What are the key properties of CID 164771996?
CID 164771996 has a molecular weight of 936.99 g/mol, XLogP of 14.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164771996 is sourced from PubChem (CID 164771996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).