Question 1

What is the IUPAC name of 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine?

Accepted Answer

The IUPAC name of 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine (CID 161355194) is 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine.

Question 2

What is the SMILES notation for 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine?

Accepted Answer

The canonical SMILES for 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine is CC1(C)c2ccccc2-c2c[c-]c(-c3cocn3)cc21.Cn1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ncon1.[c-]1ccc(-c2ccccn2)cc1-c1ncsn1.[c-]1ccc(-c2ccccn2)cc1-c1nnn(-c2cccs2)n1.

Question 3

What is the InChIKey of 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine?

Accepted Answer

The InChIKey is XDTLIYGGNILPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14NO.C17H15N4.C16H10N5S.C14H9N2O.C13H8N3S.4Ir.Pt/c1-18(2)15-6-4-3-5-13(15)14-8-7-12(9-16(14)18)17-10-20-11-19-17;1-17(2)14-7-5-4-6-12(14)13-9-8-11(10-15(13)17)16-18-20-21(3)19-16;1-2-9-17-14(7-1)12-5-3-6-13(11-12)16-18-20-21(19-16)15-8-4-10-22-15;1-2-5-11(6-3-1)12-7-4-8-13(9-12)14-15-10-17-16-14;1-2-7-14-12(6-1)10-4-3-5-11(8-10)13-15-9-17-16-13;;;;;/h3-6,8-11H,1-2H3;4-7,9-10H,1-3H3;1-5,7-11H;1-7,9-10H;1-4,6-9H;;;;;/q5*-1;;;;;.

Question 4

What are the key properties of 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine?

Accepted Answer

5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine has a molecular weight of 2263.49 g/mol, XLogP of 16.94, 9 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine is sourced from PubChem (CID 161355194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine
PubChem CID	161355194
Molecular Formula	C78H56Ir4N15O2PtS2-5
Molecular Weight	2263.49 g/mol
Exact Mass	2265.24
IUPAC Name	5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine
SMILES	CC1(C)c2ccccc2-c2c[c-]c(-c3cocn3)cc21.Cn1nnc(-c2[c-]cc3c(c2)C(C)(C)c2ccccc2-3)n1.[Ir].[Ir].[Ir].[Ir].[Pt].[c-]1ccc(-c2ccccc2)cc1-c1ncon1.[c-]1ccc(-c2ccccn2)cc1-c1ncsn1.[c-]1ccc(-c2ccccn2)cc1-c1nnn(-c2cccs2)n1
InChI	InChI=1S/C18H14NO.C17H15N4.C16H10N5S.C14H9N2O.C13H8N3S.4Ir.Pt/c1-18(2)15-6-4-3-5-13(15)14-8-7-12(9-16(14)18)17-10-20-11-19-17;1-17(2)14-7-5-4-6-12(14)13-9-8-11(10-15(13)17)16-18-20-21(3)19-16;1-2-9-17-14(7-1)12-5-3-6-13(11-12)16-18-20-21(19-16)15-8-4-10-22-15;1-2-5-11(6-3-1)12-7-4-8-13(9-12)14-15-10-17-16-14;1-2-7-14-12(6-1)10-4-3-5-11(8-10)13-15-9-17-16-13;;;;;/h3-6,8-11H,1-2H3;4-7,9-10H,1-3H3;1-5,7-11H;1-7,9-10H;1-4,6-9H;;;;;/q5*-1;;;;;
InChIKey	XDTLIYGGNILPMS-UHFFFAOYSA-N
XLogP	16.94
TPSA	203.71 Å²
H-Bond Donors
H-Bond Acceptors	19
Rotatable Bonds	9
Heavy Atoms	102
Complexity	—

Rule	Value
MW ≤ 500	2263.49
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

5-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-2-methyltetrazole;4-(9,9-dimethyl-3H-fluoren-3-id-2-yl)-1,3-oxazole;tetrakis(iridium);3-(3-phenylbenzene-6-id-1-yl)-1,2,4-oxadiazole;platinum;3-(3-pyridin-2-ylbenzene-6-id-1-yl)-1,2,4-thiadiazole;2-[3-(2-thiophen-2-yltetrazol-5-yl)benzene-4-id-1-yl]pyridine

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Related Compounds

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