CID 167399652

C40H39N4OPt- — CID 167399652

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c([N@@+]56[CH-][N@@+](C)(C5)c5cc(C(C)(C)C)ccc56)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C40H39N4O.Pt/c1-39(2,3)27-15-18-36-37(21-27)43(7)25-44(36,26-43)29-11-10-12-30(23-29)45-31-16-17-33-32-13-8-9-14-34(32)42(35(33)24-31)38-22-28(19-20-41-38)40(4,5)6;/h8-22,25H,26H2,1-7H3;/q-1;/t43-,44+;/m0./s1
InChIKeyLSHFEHGPEZYYON-FAAMGJFKSA-N
MW786.86 g/mol
LogP9.84
Rot. Bonds4

About CID 167399652

CID 167399652 (PubChem CID 167399652) has the molecular formula C40H39N4OPt- and a molecular weight of 786.86 g/mol.

Molecular Properties

Compound NameCID 167399652
PubChem CID167399652
Molecular FormulaC40H39N4OPt-
Molecular Weight786.86 g/mol
Exact Mass786.28
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c([N@@+]56[CH-][N@@+](C)(C5)c5cc(C(C)(C)C)ccc56)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C40H39N4O.Pt/c1-39(2,3)27-15-18-36-37(21-27)43(7)25-44(36,26-43)29-11-10-12-30(23-29)45-31-16-17-33-32-13-8-9-14-34(32)42(35(33)24-31)38-22-28(19-20-41-38)40(4,5)6;/h8-22,25H,26H2,1-7H3;/q-1;/t43-,44+;/m0./s1
InChIKeyLSHFEHGPEZYYON-FAAMGJFKSA-N
XLogP9.84
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.86
LogP ≤ 59.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

CID 167399469
CID 167399469
CID 167399723
CID 167399723
CID 167399335
CID 167399335
CID 167382226
CID 167382226
CID 167381916
CID 167381916
CID 167381804
CID 167381804
CID 167382506
CID 167382506
CID 167381704
CID 167381704
CID 167381828
CID 167381828
CID 167382672
CID 167382672
CID 167382276
CID 167382276
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155652326

Frequently Asked Questions

What is the IUPAC name of CID 167399652?
The IUPAC name of CID 167399652 (CID 167399652) is not available.
What is the SMILES notation for CID 167399652?
The canonical SMILES for CID 167399652 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c([N@@+]56[CH-][N@@+](C)(C5)c5cc(C(C)(C)C)ccc56)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 167399652?
The InChIKey is LSHFEHGPEZYYON-FAAMGJFKSA-N. The full InChI is InChI=1S/C40H39N4O.Pt/c1-39(2,3)27-15-18-36-37(21-27)43(7)25-44(36,26-43)29-11-10-12-30(23-29)45-31-16-17-33-32-13-8-9-14-34(32)42(35(33)24-31)38-22-28(19-20-41-38)40(4,5)6;/h8-22,25H,26H2,1-7H3;/q-1;/t43-,44+;/m0./s1.
What are the key properties of CID 167399652?
CID 167399652 has a molecular weight of 786.86 g/mol, XLogP of 9.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399652 is sourced from PubChem (CID 167399652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).