CID 176783822

C45H36N4O2Pt — CID 176783822

IUPAC—
SMILESCc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c5c(c6ccccc6n5-c5cc(C(C)(C)C)ccn5)c5c4oc4ccccc45)ccc3)n2)c(C)c1.[Pt+2]
InChIInChI=1S/C45H36N4O2.Pt/c1-27-22-28(2)41(29(3)23-27)35-19-21-48(47-35)31-12-11-13-32(25-31)50-39-26-37-42(43-34-15-8-10-17-38(34)51-44(39)43)33-14-7-9-16-36(33)49(37)40-24-30(18-20-46-40)45(4,5)6;/h7-24H,1-6H3;/q-2;+2
InChIKeySTCAITQPZLXRHU-UHFFFAOYSA-N
MW859.89 g/mol
LogP11.54
Rot. Bonds5

About CID 176783822

CID 176783822 (PubChem CID 176783822) has the molecular formula C45H36N4O2Pt and a molecular weight of 859.89 g/mol.

Molecular Properties

Compound NameCID 176783822
PubChem CID176783822
Molecular FormulaC45H36N4O2Pt
Molecular Weight859.89 g/mol
Exact Mass859.25
IUPAC Name—
SMILESCc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c5c(c6ccccc6n5-c5cc(C(C)(C)C)ccn5)c5c4oc4ccccc45)ccc3)n2)c(C)c1.[Pt+2]
InChIInChI=1S/C45H36N4O2.Pt/c1-27-22-28(2)41(29(3)23-27)35-19-21-48(47-35)31-12-11-13-32(25-31)50-39-26-37-42(43-34-15-8-10-17-38(34)51-44(39)43)33-14-7-9-16-36(33)49(37)40-24-30(18-20-46-40)45(4,5)6;/h7-24H,1-6H3;/q-2;+2
InChIKeySTCAITQPZLXRHU-UHFFFAOYSA-N
XLogP11.54
TPSA58.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.89
LogP ≤ 511.54
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

5-(4-tert-butyl-2-pyridinyl)-7-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-6H-[1]benzofuro[3,2-c]carbazol-6-ide;platinum(2+)
CID 176782774
5-(4-tert-butyl-2-pyridinyl)-12-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-4H-indolo[3,2-c]carbazol-4-ide;platinum(2+)
CID 176782923
CID 164788709
CID 164788709
5-(4-tert-butyl-2-pyridinyl)-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]phenoxy]-[1]benzofuro[3,2-c]carbazole
CID 176782478
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-dibenzofuran-1-yl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 165150188
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,6-dimethyl-4-(2,4,6-trimethylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176783666
2-[3-tert-butyl-5-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;palladium(2+)
CID 153442647
2-[3-[5-tert-butyl-3-methyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
CID 153416775
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum(2+)
CID 162445687
platinum(2+);2-[3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]pyridine
CID 176782053
7-(4-tert-butyl-2-pyridinyl)-9-[3-[4,5-diphenyl-3-(2,4,6-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-8H-[1]benzofuro[2,3-b]carbazol-8-ide;platinum
CID 176781880
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3,5-dimethyl-4-(2,4,6-trimethylphenyl)pyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 153417082

Frequently Asked Questions

What is the IUPAC name of CID 176783822?
The IUPAC name of CID 176783822 (CID 176783822) is not available.
What is the SMILES notation for CID 176783822?
The canonical SMILES for CID 176783822 is Cc1cc(C)c(-c2ccn(-c3[c-]c(Oc4[c-]c5c(c6ccccc6n5-c5cc(C(C)(C)C)ccn5)c5c4oc4ccccc45)ccc3)n2)c(C)c1.[Pt+2].
What is the InChIKey of CID 176783822?
The InChIKey is STCAITQPZLXRHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4O2.Pt/c1-27-22-28(2)41(29(3)23-27)35-19-21-48(47-35)31-12-11-13-32(25-31)50-39-26-37-42(43-34-15-8-10-17-38(34)51-44(39)43)33-14-7-9-16-36(33)49(37)40-24-30(18-20-46-40)45(4,5)6;/h7-24H,1-6H3;/q-2;+2.
What are the key properties of CID 176783822?
CID 176783822 has a molecular weight of 859.89 g/mol, XLogP of 11.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176783822 is sourced from PubChem (CID 176783822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).