CID 168857737

C58H41N4OPtS-3 — CID 168857737

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3sc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C58H41N4OS.Pt/c1-58(2,3)41-32-33-59-53(34-41)62-51-36-44(29-30-48(51)57-56(62)54-45-23-11-10-20-40(45)28-31-52(54)64-57)63-43-22-14-21-42(35-43)60-37-61(50-27-13-12-26-49(50)60)55-46(38-16-6-4-7-17-38)24-15-25-47(55)39-18-8-5-9-19-39;/h4-34,37H,1-3H3;/q-3;
InChIKeyWVLZKAQNXGEKME-UHFFFAOYSA-N
MW1037.14 g/mol
LogP15.98
Rot. Bonds7

About CID 168857737

CID 168857737 (PubChem CID 168857737) has the molecular formula C58H41N4OPtS-3 and a molecular weight of 1037.14 g/mol.

Molecular Properties

Compound NameCID 168857737
PubChem CID168857737
Molecular FormulaC58H41N4OPtS-3
Molecular Weight1037.14 g/mol
Exact Mass1036.27
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3sc4ccc5ccccc5c4c32)c1.[Pt]
InChIInChI=1S/C58H41N4OS.Pt/c1-58(2,3)41-32-33-59-53(34-41)62-51-36-44(29-30-48(51)57-56(62)54-45-23-11-10-20-40(45)28-31-52(54)64-57)63-43-22-14-21-42(35-43)60-37-61(50-27-13-12-26-49(50)60)55-46(38-16-6-4-7-17-38)24-15-25-47(55)39-18-8-5-9-19-39;/h4-34,37H,1-3H3;/q-3;
InChIKeyWVLZKAQNXGEKME-UHFFFAOYSA-N
XLogP15.98
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001037.14
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 168857682
CID 168857682
CID 168857476
CID 168857476
2-[3-[3-[2,6-bis(4-tert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-10-(4-tert-butyl-2-pyridinyl)-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857655
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-5-phenylbenzene-2-id-1-yl]oxy-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857781
10-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-dimethyl-2,4,6-triphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-[1]benzothiolo[3,2-b]indol-1-ide;platinum
CID 168857421
CID 168857524
CID 168857524
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
CID 168857771
CID 168857771
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
CID 171576301
CID 171576301
CID 171576360
CID 171576360
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5,6-bis(2-methylpropyl)-1H-carbazol-1-ide;platinum
CID 177128678

Frequently Asked Questions

What is the IUPAC name of CID 168857737?
The IUPAC name of CID 168857737 (CID 168857737) is not available.
What is the SMILES notation for CID 168857737?
The canonical SMILES for CID 168857737 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3sc4ccc5ccccc5c4c32)c1.[Pt].
What is the InChIKey of CID 168857737?
The InChIKey is WVLZKAQNXGEKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H41N4OS.Pt/c1-58(2,3)41-32-33-59-53(34-41)62-51-36-44(29-30-48(51)57-56(62)54-45-23-11-10-20-40(45)28-31-52(54)64-57)63-43-22-14-21-42(35-43)60-37-61(50-27-13-12-26-49(50)60)55-46(38-16-6-4-7-17-38)24-15-25-47(55)39-18-8-5-9-19-39;/h4-34,37H,1-3H3;/q-3;.
What are the key properties of CID 168857737?
CID 168857737 has a molecular weight of 1037.14 g/mol, XLogP of 15.98, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168857737 is sourced from PubChem (CID 168857737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).