CID 170780795

C46H44N2OPtSSe — CID 170780795

IUPAC—
SMILESCc1cc([Se]c2cc(C(C)(C)C)cc(-c3[c-]ccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5[c-]c2c4c31.[Pt+2]
InChIInChI=1S/C46H44N2OSSe.Pt/c1-26-18-37(51-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)50-43(26)41;/h11-14,16-21,23-24H,25H2,1-10H3;/q-2;+2
InChIKeyFPYQWVGPDQDYGT-UHFFFAOYSA-N
MW946.98 g/mol
LogP11.31
Rot. Bonds4

About CID 170780795

CID 170780795 (PubChem CID 170780795) has the molecular formula C46H44N2OPtSSe and a molecular weight of 946.98 g/mol.

Molecular Properties

Compound NameCID 170780795
PubChem CID170780795
Molecular FormulaC46H44N2OPtSSe
Molecular Weight946.98 g/mol
Exact Mass947.20
IUPAC Name—
SMILESCc1cc([Se]c2cc(C(C)(C)C)cc(-c3[c-]ccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5[c-]c2c4c31.[Pt+2]
InChIInChI=1S/C46H44N2OSSe.Pt/c1-26-18-37(51-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)50-43(26)41;/h11-14,16-21,23-24H,25H2,1-10H3;/q-2;+2
InChIKeyFPYQWVGPDQDYGT-UHFFFAOYSA-N
XLogP11.31
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.98
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

12-[[4-tert-butyl-6-(3-tert-butylphenyl)-2-pyridinyl]oxy]-19-(2,2-dimethylpropyl)-14-methyl-24-oxa-16-thia-11-azahexacyclo[19.2.1.02,7.09,23.010,15.017,22]tetracosa-1(23),2,4,6,8,10(15),11,13,17,19,21-undecaene
CID 170780920
CID 162777242
CID 162777242
4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-12-yl)-2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
CID 164802765
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;1-(4-tert-butyl-2,6-diphenylphenyl)-2-(3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium
CID 156659955
4-[4-(2,2-dimethylpropyl)phenyl]-2-(2-methyl-5H-benzo[e][1]benzothiol-5-id-4-yl)-6-[9-(6-phenyl-2-pyridinyl)fluoren-9-yl]pyridine;platinum(2+)
CID 165168072
2-[3-(2,2-dimethylpropyl)benzene-6-id-1-yl]pyridine;iridium
CID 58162023
2-(3-tert-butylbenzene-6-id-1-yl)-4-(3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1,4,6,8,10,12,14,16,18-nonaen-11-yl)-5-methylpyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802720
[6-(3-tert-butylbenzene-6-id-1-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-3-pyridinyl]-trimethylgermane;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-(1,7,8-trimethyl-3H-dibenzofuran-3-id-4-yl)benzimidazole
CID 156658942
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829696
4-tert-butyl-2-[3-(3,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;iridium;2-(2H-phenanthren-2-id-3-yl)pyridine
CID 168745330
2-(3-tert-butylbenzene-6-id-1-yl)-4-(10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 164802896
1,3-dimethyl-6-[7-methyl-3-(2-phenylphenyl)imidazo[4,5-c]pyridin-2-yl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156669326

Frequently Asked Questions

What is the IUPAC name of CID 170780795?
The IUPAC name of CID 170780795 (CID 170780795) is not available.
What is the SMILES notation for CID 170780795?
The canonical SMILES for CID 170780795 is Cc1cc([Se]c2cc(C(C)(C)C)cc(-c3[c-]ccc(C(C)(C)C)c3)n2)nc2c1sc1cc(CC(C)(C)C)cc3oc4c5ccccc5[c-]c2c4c31.[Pt+2].
What is the InChIKey of CID 170780795?
The InChIKey is FPYQWVGPDQDYGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H44N2OSSe.Pt/c1-26-18-37(51-38-24-31(46(8,9)10)23-34(47-38)29-15-13-16-30(21-29)45(5,6)7)48-41-33-22-28-14-11-12-17-32(28)42-39(33)40-35(49-42)19-27(25-44(2,3)4)20-36(40)50-43(26)41;/h11-14,16-21,23-24H,25H2,1-10H3;/q-2;+2.
What are the key properties of CID 170780795?
CID 170780795 has a molecular weight of 946.98 g/mol, XLogP of 11.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170780795 is sourced from PubChem (CID 170780795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).