CID 170933439

C50H46N4OPt — CID 170933439

IUPAC—
SMILESCc1cc(C)c(N2C(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cccc6c7cc(C)cnc7n-5c46)c(C)cc3)=N[C@]3(C)Cc4ccccc4[C@]23C)c(C)c1.[Pt+2]
InChIInChI=1S/C50H46N4O.Pt/c1-28-20-32(5)44(33(6)21-28)54-46(52-49(9)26-35-14-11-12-16-38(35)50(49,54)10)34-19-18-30(3)42(24-34)55-43-25-41-40(23-31(43)4)48(7,8)39-17-13-15-36-37-22-29(2)27-51-47(37)53(41)45(36)39;/h11-23,27H,26H2,1-10H3;/q-2;+2/t49-,50+;/m1./s1
InChIKeyYDKSGLQXRIXELU-JQRJIHFVSA-N
MW914.02 g/mol
LogP11.56
Rot. Bonds4

About CID 170933439

CID 170933439 (PubChem CID 170933439) has the molecular formula C50H46N4OPt and a molecular weight of 914.02 g/mol.

Molecular Properties

Compound NameCID 170933439
PubChem CID170933439
Molecular FormulaC50H46N4OPt
Molecular Weight914.02 g/mol
Exact Mass913.33
IUPAC Name—
SMILESCc1cc(C)c(N2C(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cccc6c7cc(C)cnc7n-5c46)c(C)cc3)=N[C@]3(C)Cc4ccccc4[C@]23C)c(C)c1.[Pt+2]
InChIInChI=1S/C50H46N4O.Pt/c1-28-20-32(5)44(33(6)21-28)54-46(52-49(9)26-35-14-11-12-16-38(35)50(49,54)10)34-19-18-30(3)42(24-34)55-43-25-41-40(23-31(43)4)48(7,8)39-17-13-15-36-37-22-29(2)27-51-47(37)53(41)45(36)39;/h11-23,27H,26H2,1-10H3;/q-2;+2/t49-,50+;/m1./s1
InChIKeyYDKSGLQXRIXELU-JQRJIHFVSA-N
XLogP11.56
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.02
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 170933439?
The IUPAC name of CID 170933439 (CID 170933439) is not available.
What is the SMILES notation for CID 170933439?
The canonical SMILES for CID 170933439 is Cc1cc(C)c(N2C(c3[c-]c(Oc4[c-]c5c(cc4C)C(C)(C)c4cccc6c7cc(C)cnc7n-5c46)c(C)cc3)=N[C@]3(C)Cc4ccccc4[C@]23C)c(C)c1.[Pt+2].
What is the InChIKey of CID 170933439?
The InChIKey is YDKSGLQXRIXELU-JQRJIHFVSA-N. The full InChI is InChI=1S/C50H46N4O.Pt/c1-28-20-32(5)44(33(6)21-28)54-46(52-49(9)26-35-14-11-12-16-38(35)50(49,54)10)34-19-18-30(3)42(24-34)55-43-25-41-40(23-31(43)4)48(7,8)39-17-13-15-36-37-22-29(2)27-51-47(37)53(41)45(36)39;/h11-23,27H,26H2,1-10H3;/q-2;+2/t49-,50+;/m1./s1.
What are the key properties of CID 170933439?
CID 170933439 has a molecular weight of 914.02 g/mol, XLogP of 11.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170933439 is sourced from PubChem (CID 170933439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).