CID 155616525

C52H37N4OPtS-3 — CID 155616525

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C52H37N4OS.Pt/c1-52(2,3)36-28-29-53-49(30-36)56-43-21-11-10-18-41(43)42-26-24-37(31-45(42)56)57-38-25-27-47-46(32-38)55-33-54(44-22-13-23-48(58-47)51(44)55)50-39(34-14-6-4-7-15-34)19-12-20-40(50)35-16-8-5-9-17-35;/h4-30,33H,1-3H3;/q-3;
InChIKeyZUYIUCZNAFYTFB-UHFFFAOYSA-N
MW961.04 g/mol
LogP14.07
Rot. Bonds6

About CID 155616525

CID 155616525 (PubChem CID 155616525) has the molecular formula C52H37N4OPtS-3 and a molecular weight of 961.04 g/mol.

Molecular Properties

Compound NameCID 155616525
PubChem CID155616525
Molecular FormulaC52H37N4OPtS-3
Molecular Weight961.04 g/mol
Exact Mass960.24
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C52H37N4OS.Pt/c1-52(2,3)36-28-29-53-49(30-36)56-43-21-11-10-18-41(43)42-26-24-37(31-45(42)56)57-38-25-27-47-46(32-38)55-33-54(44-22-13-23-48(58-47)51(44)55)50-39(34-14-6-4-7-15-34)19-12-20-40(50)35-16-8-5-9-17-35;/h4-30,33H,1-3H3;/q-3;
InChIKeyZUYIUCZNAFYTFB-UHFFFAOYSA-N
XLogP14.07
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500961.04
LogP ≤ 514.07
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

9-[4-(2-phenyl-2-adamantyl)-2-pyridinyl]-2-[3-[3-[4-(trifluoromethyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162696416
2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164726847
2-[3-[3-(3,5-dimethylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-propan-2-yl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727100
2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-[3-(trifluoromethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727412
[1-(2,6-diphenylphenyl)-3-[3-[[9-(4-fluoro-5-pyridin-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167690
[1-(2,6-diphenylphenyl)-3-[3-fluoro-5-[[9-(5-pyridin-4-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-6-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167692
[1-(2,6-diphenylphenyl)-3-[3-[[9-(4-fluoro-5-pyridin-3-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167751
[1-(2,6-diphenylphenyl)-3-[3-[[9-(4-fluoro-5-pyridin-4-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167855
[1-(2,6-diphenylphenyl)-3-[3-[[6-fluoro-9-(5-pyridin-4-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 165167865
CID 165374946
CID 165374946
CID 165374959
CID 165374959
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(8,8-difluoro-6,7-dihydro-5H-naphthalen-2-yl)-6-(5,6,7,8-tetrahydronaphthalen-2-yl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 165383639

Frequently Asked Questions

What is the IUPAC name of CID 155616525?
The IUPAC name of CID 155616525 (CID 155616525) is not available.
What is the SMILES notation for CID 155616525?
The canonical SMILES for CID 155616525 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c5c(cc4)Sc4cccc6c4N5[CH-]N6c4c(-c5ccccc5)cccc4-c4ccccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 155616525?
The InChIKey is ZUYIUCZNAFYTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H37N4OS.Pt/c1-52(2,3)36-28-29-53-49(30-36)56-43-21-11-10-18-41(43)42-26-24-37(31-45(42)56)57-38-25-27-47-46(32-38)55-33-54(44-22-13-23-48(58-47)51(44)55)50-39(34-14-6-4-7-15-34)19-12-20-40(50)35-16-8-5-9-17-35;/h4-30,33H,1-3H3;/q-3;.
What are the key properties of CID 155616525?
CID 155616525 has a molecular weight of 961.04 g/mol, XLogP of 14.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155616525 is sourced from PubChem (CID 155616525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).