CID 171595915

C61H37N5OPt-2 — CID 171595915

IUPAC—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C61H37N5O.Pt/c1-39-31-32-62-59(33-39)65-56-35-44(29-30-48(56)51-36-52-50-25-14-24-49-47-21-8-9-26-53(47)66(61(49)50)58(52)37-57(51)65)67-43-20-12-19-42(34-43)63-38-64(55-28-11-10-27-54(55)63)60-45(40-15-4-2-5-16-40)22-13-23-46(60)41-17-6-3-7-18-41;/h2-33,36-37H,1H3;/q-2;
InChIKeyCGRIGHYGJLPXIL-UHFFFAOYSA-N
MW1051.08 g/mol
LogP15.18
Rot. Bonds7

About CID 171595915

CID 171595915 (PubChem CID 171595915) has the molecular formula C61H37N5OPt-2 and a molecular weight of 1051.08 g/mol.

Molecular Properties

Compound NameCID 171595915
PubChem CID171595915
Molecular FormulaC61H37N5OPt-2
Molecular Weight1051.08 g/mol
Exact Mass1050.27
IUPAC Name—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C61H37N5O.Pt/c1-39-31-32-62-59(33-39)65-56-35-44(29-30-48(56)51-36-52-50-25-14-24-49-47-21-8-9-26-53(47)66(61(49)50)58(52)37-57(51)65)67-43-20-12-19-42(34-43)63-38-64(55-28-11-10-27-54(55)63)60-45(40-15-4-2-5-16-40)22-13-23-46(60)41-17-6-3-7-18-41;/h2-33,36-37H,1H3;/q-2;
InChIKeyCGRIGHYGJLPXIL-UHFFFAOYSA-N
XLogP15.18
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.08
LogP ≤ 515.18
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 171595917
CID 171595917
CID 171596111
CID 171596111
CID 171595864
CID 171595864
CID 171595982
CID 171595982
[1-(2,6-diphenylphenyl)-3-[3-[[9-(4-methyl-5-pyrimidin-5-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167879
CID 171596058
CID 171596058
CID 171595889
CID 171595889
[1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 165167568
1-(2,6-diphenylphenyl)-3-[3-[[9-(4-methyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzo[e]benzimidazol-2-ide;platinum
CID 164731633
2-[3-[4-(2,6-diphenylphenyl)-3,5-dimethylpyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153417224
CID 171596018
CID 171596018
2-[3-[3,5-dimethyl-4-(2,3,4,5,6-pentakis-phenylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153417821

Frequently Asked Questions

What is the IUPAC name of CID 171595915?
The IUPAC name of CID 171595915 (CID 171595915) is not available.
What is the SMILES notation for CID 171595915?
The canonical SMILES for CID 171595915 is Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1.
What is the InChIKey of CID 171595915?
The InChIKey is CGRIGHYGJLPXIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H37N5O.Pt/c1-39-31-32-62-59(33-39)65-56-35-44(29-30-48(56)51-36-52-50-25-14-24-49-47-21-8-9-26-53(47)66(61(49)50)58(52)37-57(51)65)67-43-20-12-19-42(34-43)63-38-64(55-28-11-10-27-54(55)63)60-45(40-15-4-2-5-16-40)22-13-23-46(60)41-17-6-3-7-18-41;/h2-33,36-37H,1H3;/q-2;.
What are the key properties of CID 171595915?
CID 171595915 has a molecular weight of 1051.08 g/mol, XLogP of 15.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171595915 is sourced from PubChem (CID 171595915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).