CID 164703888

C53H35N5OPt — CID 164703888

IUPAC—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)C(c4ccccc4)(c4ccccc4)c4cccc6c7cccnc7n-5c46)ccc2c2cccnc23)c(C)c1.[Pt+2]
InChIInChI=1S/C53H35N5O.Pt/c1-32-27-33(2)48(34(3)28-32)46-31-57-50-41(18-11-25-54-50)39-23-21-37(29-43(39)52(57)56-46)59-38-22-24-44-47(30-38)58-49-40(42-19-12-26-55-51(42)58)17-10-20-45(49)53(44,35-13-6-4-7-14-35)36-15-8-5-9-16-36;/h4-28,31H,1-3H3;/q-2;+2
InChIKeyNHKWUDNSKPFMLY-UHFFFAOYSA-N
MW952.98 g/mol
LogP12.21
Rot. Bonds5

About CID 164703888

CID 164703888 (PubChem CID 164703888) has the molecular formula C53H35N5OPt and a molecular weight of 952.98 g/mol.

Molecular Properties

Compound NameCID 164703888
PubChem CID164703888
Molecular FormulaC53H35N5OPt
Molecular Weight952.98 g/mol
Exact Mass952.25
IUPAC Name—
SMILESCc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)C(c4ccccc4)(c4ccccc4)c4cccc6c7cccnc7n-5c46)ccc2c2cccnc23)c(C)c1.[Pt+2]
InChIInChI=1S/C53H35N5O.Pt/c1-32-27-33(2)48(34(3)28-32)46-31-57-50-41(18-11-25-54-50)39-23-21-37(29-43(39)52(57)56-46)59-38-22-24-44-47(30-38)58-49-40(42-19-12-26-55-51(42)58)17-10-20-45(49)53(44,35-13-6-4-7-14-35)36-15-8-5-9-16-36;/h4-28,31H,1-3H3;/q-2;+2
InChIKeyNHKWUDNSKPFMLY-UHFFFAOYSA-N
XLogP12.21
TPSA57.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.98
LogP ≤ 512.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

CID 164704296
CID 164704296
platinum(2+);11-(3-pyrido[2,3-b]indol-9-ylbenzene-2-id-1-yl)oxy-2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 164703962
CID 164703933
CID 164703933
CID 164703843
CID 164703843
CID 164703902
CID 164703902
CID 164704143
CID 164704143
CID 164703913
CID 164703913
CID 164704097
CID 164704097
CID 164704242
CID 164704242
platinum(2+);11-(3-pyridin-2-ylbenzene-2-id-1-yl)oxy-2-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 164704087
CID 164704085
CID 164704085
CID 164703835
CID 164703835

Frequently Asked Questions

What is the IUPAC name of CID 164703888?
The IUPAC name of CID 164703888 (CID 164703888) is not available.
What is the SMILES notation for CID 164703888?
The canonical SMILES for CID 164703888 is Cc1cc(C)c(-c2cn3c(n2)c2[c-]c(Oc4[c-]c5c(cc4)C(c4ccccc4)(c4ccccc4)c4cccc6c7cccnc7n-5c46)ccc2c2cccnc23)c(C)c1.[Pt+2].
What is the InChIKey of CID 164703888?
The InChIKey is NHKWUDNSKPFMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5O.Pt/c1-32-27-33(2)48(34(3)28-32)46-31-57-50-41(18-11-25-54-50)39-23-21-37(29-43(39)52(57)56-46)59-38-22-24-44-47(30-38)58-49-40(42-19-12-26-55-51(42)58)17-10-20-45(49)53(44,35-13-6-4-7-14-35)36-15-8-5-9-16-36;/h4-28,31H,1-3H3;/q-2;+2.
What are the key properties of CID 164703888?
CID 164703888 has a molecular weight of 952.98 g/mol, XLogP of 12.21, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164703888 is sourced from PubChem (CID 164703888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).