CID 171596111

C62H39N5OPt-2 — CID 171596111

IUPAC—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4C)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C62H39N5O.Pt/c1-39-31-32-63-60(33-39)66-56-35-44(29-30-48(56)51-36-52-50-23-14-22-49-47-19-9-10-24-53(47)67(62(49)50)58(52)37-57(51)66)68-59-34-43(28-27-40(59)2)64-38-65(55-26-12-11-25-54(55)64)61-45(41-15-5-3-6-16-41)20-13-21-46(61)42-17-7-4-8-18-42;/h3-33,36-37H,1-2H3;/q-2;
InChIKeyOFNWYFLQZZRERS-UHFFFAOYSA-N
MW1065.11 g/mol
LogP15.49
Rot. Bonds7

About CID 171596111

CID 171596111 (PubChem CID 171596111) has the molecular formula C62H39N5OPt-2 and a molecular weight of 1065.11 g/mol.

Molecular Properties

Compound NameCID 171596111
PubChem CID171596111
Molecular FormulaC62H39N5OPt-2
Molecular Weight1065.11 g/mol
Exact Mass1064.28
IUPAC Name—
SMILESCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4C)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1
InChIInChI=1S/C62H39N5O.Pt/c1-39-31-32-63-60(33-39)66-56-35-44(29-30-48(56)51-36-52-50-23-14-22-49-47-19-9-10-24-53(47)67(62(49)50)58(52)37-57(51)66)68-59-34-43(28-27-40(59)2)64-38-65(55-26-12-11-25-54(55)64)61-45(41-15-5-3-6-16-41)20-13-21-46(61)42-17-7-4-8-18-42;/h3-33,36-37H,1-2H3;/q-2;
InChIKeyOFNWYFLQZZRERS-UHFFFAOYSA-N
XLogP15.49
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.11
LogP ≤ 515.49
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 171595864
CID 171595864
CID 171595915
CID 171595915
CID 171595917
CID 171595917
CID 171596058
CID 171596058
CID 171595889
CID 171595889
CID 171596018
CID 171596018
CID 171595982
CID 171595982
CID 171596106
CID 171596106
[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
[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

Frequently Asked Questions

What is the IUPAC name of CID 171596111?
The IUPAC name of CID 171596111 (CID 171596111) is not available.
What is the SMILES notation for CID 171596111?
The canonical SMILES for CID 171596111 is Cc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4C)ccc3c3cc4c5cccc6c7ccccc7n(c4cc32)c65)c1.
What is the InChIKey of CID 171596111?
The InChIKey is OFNWYFLQZZRERS-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N5O.Pt/c1-39-31-32-63-60(33-39)66-56-35-44(29-30-48(56)51-36-52-50-23-14-22-49-47-19-9-10-24-53(47)67(62(49)50)58(52)37-57(51)66)68-59-34-43(28-27-40(59)2)64-38-65(55-26-12-11-25-54(55)64)61-45(41-15-5-3-6-16-41)20-13-21-46(61)42-17-7-4-8-18-42;/h3-33,36-37H,1-2H3;/q-2;.
What are the key properties of CID 171596111?
CID 171596111 has a molecular weight of 1065.11 g/mol, XLogP of 15.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171596111 is sourced from PubChem (CID 171596111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).