CID 59645847

C44H40F3N5Pt — CID 59645847

IUPAC—
SMILES[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)C(C)(C)c1[c-]c(cc(C(F)(F)F)c1)-n1cc(-c3ccccc3)c(n1)C(C)(C)C(C)(C)c1nn-2cc1-c1ccccc1.[Pt+2]
InChIInChI=1S/C44H40F3N5.Pt/c1-40(2)30-20-32(44(45,46)47)24-34(22-30)51-26-36(28-16-12-10-13-17-28)38(49-51)42(5,6)43(7,8)39-37(29-18-14-11-15-19-29)27-52(50-39)35-23-31(41(40,3)4)21-33(25-35)48-9;/h10-21,24-27H,1-8H3;/q-2;+2
InChIKeyWEQRIDHCARXLEP-UHFFFAOYSA-N
MW890.91 g/mol
LogP11.38
Rot. Bonds2

About CID 59645847

CID 59645847 (PubChem CID 59645847) has the molecular formula C44H40F3N5Pt and a molecular weight of 890.91 g/mol.

Molecular Properties

Compound NameCID 59645847
PubChem CID59645847
Molecular FormulaC44H40F3N5Pt
Molecular Weight890.91 g/mol
Exact Mass890.29
IUPAC Name—
SMILES[C-]#[N+]c1cc2[c-]c(c1)C(C)(C)C(C)(C)c1[c-]c(cc(C(F)(F)F)c1)-n1cc(-c3ccccc3)c(n1)C(C)(C)C(C)(C)c1nn-2cc1-c1ccccc1.[Pt+2]
InChIInChI=1S/C44H40F3N5.Pt/c1-40(2)30-20-32(44(45,46)47)24-34(22-30)51-26-36(28-16-12-10-13-17-28)38(49-51)42(5,6)43(7,8)39-37(29-18-14-11-15-19-29)27-52(50-39)35-23-31(41(40,3)4)21-33(25-35)48-9;/h10-21,24-27H,1-8H3;/q-2;+2
InChIKeyWEQRIDHCARXLEP-UHFFFAOYSA-N
XLogP11.38
TPSA40.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.91
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 59645847?
The IUPAC name of CID 59645847 (CID 59645847) is not available.
What is the SMILES notation for CID 59645847?
The canonical SMILES for CID 59645847 is [C-]#[N+]c1cc2[c-]c(c1)C(C)(C)C(C)(C)c1[c-]c(cc(C(F)(F)F)c1)-n1cc(-c3ccccc3)c(n1)C(C)(C)C(C)(C)c1nn-2cc1-c1ccccc1.[Pt+2].
What is the InChIKey of CID 59645847?
The InChIKey is WEQRIDHCARXLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H40F3N5.Pt/c1-40(2)30-20-32(44(45,46)47)24-34(22-30)51-26-36(28-16-12-10-13-17-28)38(49-51)42(5,6)43(7,8)39-37(29-18-14-11-15-19-29)27-52(50-39)35-23-31(41(40,3)4)21-33(25-35)48-9;/h10-21,24-27H,1-8H3;/q-2;+2.
What are the key properties of CID 59645847?
CID 59645847 has a molecular weight of 890.91 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59645847 is sourced from PubChem (CID 59645847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).