Question 1

What is the IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum?

Accepted Answer

The IUPAC name of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum (CID 170671823) is 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum.

Question 2

What is the SMILES notation for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum?

Accepted Answer

The canonical SMILES for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2Oc2ccnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]N(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccccc76)ccc5)ccc4c4cc(C(C)(C)C)ccc43)c2)c([2H])c1[2H].[Pt].

Question 3

What is the InChIKey of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum?

Accepted Answer

The InChIKey is URHQIJLFQSDZPB-IUNLHQCGSA-N. The full InChI is InChI=1S/C78H67N4O2.Pt/c1-76(2,3)56-37-35-55(36-38-56)67-47-58(78(7,8)9)46-66(54-27-17-12-18-28-54)75(67)84-62-43-44-79-73(50-62)82-69-42-39-57(77(4,5)6)45-68(69)65-41-40-61(49-72(65)82)83-60-30-21-29-59(48-60)80-51-81(71-34-20-19-33-70(71)80)74-63(52-23-13-10-14-24-52)31-22-32-64(74)53-25-15-11-16-26-53;/h10-47,50-51H,1-9H3;/q-3;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D;.

Question 4

What are the key properties of 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum?

Accepted Answer

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum has a molecular weight of 1302.59 g/mol, XLogP of 21.33, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 170671823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum
PubChem CID	170671823
Molecular Formula	C78H67N4O2Pt-3
Molecular Weight	1302.59 g/mol
Exact Mass	1301.59
IUPAC Name	2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum
SMILES	[2H]c1c([2H])c([2H])c(-c2cc(C(C)(C)C)cc(-c3ccc(C(C)(C)C)cc3)c2Oc2ccnc(-n3c4[c-]c(Oc5[c-]c(N6[CH-]N(c7c(-c8c([2H])c([2H])c([2H])c([2H])c8[2H])cccc7-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7ccccc76)ccc5)ccc4c4cc(C(C)(C)C)ccc43)c2)c([2H])c1[2H].[Pt]
InChI	InChI=1S/C78H67N4O2.Pt/c1-76(2,3)56-37-35-55(36-38-56)67-47-58(78(7,8)9)46-66(54-27-17-12-18-28-54)75(67)84-62-43-44-79-73(50-62)82-69-42-39-57(77(4,5)6)45-68(69)65-41-40-61(49-72(65)82)83-60-30-21-29-59(48-60)80-51-81(71-34-20-19-33-70(71)80)74-63(52-23-13-10-14-24-52)31-22-32-64(74)53-25-15-11-16-26-53;/h10-47,50-51H,1-9H3;/q-3;/i10D,11D,12D,13D,14D,15D,16D,17D,18D,23D,24D,25D,26D,27D,28D;
InChIKey	URHQIJLFQSDZPB-IUNLHQCGSA-N
XLogP	21.33
TPSA	42.76 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	11
Heavy Atoms	85
Complexity	—

Rule	Value
MW ≤ 500	1302.59
LogP ≤ 5	21.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum

About 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum

Molecular Properties

Lipinski Rule of Five

Computed Properties (RDKit)

Analyze 2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-tert-butyl-9-[4-[4-tert-butyl-2-(4-tert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)phenoxy]-2-pyridinyl]-1H-carbazol-1-ide;platinum with MolForge

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