[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum

C86H72N4O2Pt — CID 177099176

About [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum

[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177099176) has the molecular formula C86H72N4O2Pt and a molecular weight of 1391.64 g/mol. Its IUPAC name is [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177099176
• Molecular Formula: C86H72N4O2Pt
• Molecular Weight: 1391.64 g/mol
• Exact Mass: 1390.55
• IUPAC Name: [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]C([2H])([2H])c1cc(-n2c3cc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)ncc1-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C86H72N4O2.Pt/c1-54-44-81(87-52-70(54)56-38-40-58(41-39-56)83(2,3)4)90-77-49-63(42-43-67(77)69-50-68-66-28-14-15-31-71(66)86(74(68)51-78(69)90)72-32-16-20-36-79(72)92-80-37-21-17-33-73(80)86)91-62-27-22-26-61(48-62)88-53-89(76-35-19-18-34-75(76)88)82-64(55-24-12-11-13-25-55)29-23-30-65(82)57-45-59(84(5,6)7)47-60(46-57)85(8,9)10;/h11-52H,1-10H3;/i1D3
• InChIKey: MGLJLJOLNMILFT-NIIDSAIPSA-N
• XLogP: 22.46
• TPSA: 46.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1391.64
LogP ≤ 5	22.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum (CID 177099176) is [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum is [2H]C([2H])([2H])c1cc(-n2c3cc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)ccc3c3cc4c(cc32)C2(c3ccccc3Oc3ccccc32)c2ccccc2-4)ncc1-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is MGLJLJOLNMILFT-NIIDSAIPSA-N. The full InChI is InChI=1S/C86H72N4O2.Pt/c1-54-44-81(87-52-70(54)56-38-40-58(41-39-56)83(2,3)4)90-77-49-63(42-43-67(77)69-50-68-66-28-14-15-31-71(66)86(74(68)51-78(69)90)72-32-16-20-36-79(72)92-80-37-21-17-33-73(80)86)91-62-27-22-26-61(48-62)88-53-89(76-35-19-18-34-75(76)88)82-64(55-24-12-11-13-25-55)29-23-30-65(82)57-45-59(84(5,6)7)47-60(46-57)85(8,9)10;/h11-52H,1-10H3;/i1D3;.

What are the key properties of [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum?

[1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1391.64 g/mol, XLogP of 22.46, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[5-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]spiro[indeno[2,1-b]carbazole-7,9'-xanthene]-3-yl]oxyphenyl]-3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177099176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).