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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum

C64H46N5OPt-3 — CID 153490666

IUPAC2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4-n4c6ccccc6c6ccccc64)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C64H46N5O.Pt/c1-64(2,3)45-36-37-65-62(38-45)69-56-33-15-12-28-52(56)53-40-60(68-54-31-13-10-26-50(54)51-27-11-14-32-55(51)68)61(41-59(53)69)70-47-25-18-24-46(39-47)66-42-67(58-35-17-16-34-57(58)66)63-48(43-20-6-4-7-21-43)29-19-30-49(63)44-22-8-5-9-23-44;/h4-38,40,42H,1-3H3;/q-3;/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D;
InChIKeyDWBYFPNMXPJKRV-QZQHWTROSA-N
MW1106.25 g/mol
LogP16.71
Rot. Bonds8

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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum

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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum (PubChem CID 153490666) has the molecular formula C64H46N5OPt-3 and a molecular weight of 1106.25 g/mol. Its IUPAC name 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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum.

Molecular Properties

Compound Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum
PubChem CID153490666
Molecular FormulaC64H46N5OPt-3
Molecular Weight1106.25 g/mol
Exact Mass1105.40
IUPAC Name2-[3-[3-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4-n4c6ccccc6c6ccccc64)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt]
InChIInChI=1S/C64H46N5O.Pt/c1-64(2,3)45-36-37-65-62(38-45)69-56-33-15-12-28-52(56)53-40-60(68-54-31-13-10-26-50(54)51-27-11-14-32-55(51)68)61(41-59(53)69)70-47-25-18-24-46(39-47)66-42-67(58-35-17-16-34-57(58)66)63-48(43-20-6-4-7-21-43)29-19-30-49(63)44-22-8-5-9-23-44;/h4-38,40,42H,1-3H3;/q-3;/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D;
InChIKeyDWBYFPNMXPJKRV-QZQHWTROSA-N
XLogP16.71
TPSA38.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001106.25
LogP ≤ 516.71
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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Frequently Asked Questions

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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum?
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum (CID 153490666) 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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum.
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum?
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2N2[CH-]N(c3[c-]c(Oc4[c-]c5c(cc4-n4c6ccccc6c6ccccc64)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)c3ccccc32)c([2H])c1[2H].[Pt].
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum?
The InChIKey is DWBYFPNMXPJKRV-QZQHWTROSA-N. The full InChI is InChI=1S/C64H46N5O.Pt/c1-64(2,3)45-36-37-65-62(38-45)69-56-33-15-12-28-52(56)53-40-60(68-54-31-13-10-26-50(54)51-27-11-14-32-55(51)68)61(41-59(53)69)70-47-25-18-24-46(39-47)66-42-67(58-35-17-16-34-57(58)66)63-48(43-20-6-4-7-21-43)29-19-30-49(63)44-22-8-5-9-23-44;/h4-38,40,42H,1-3H3;/q-3;/i4D,5D,6D,7D,8D,9D,20D,21D,22D,23D;.
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum?
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum has a molecular weight of 1106.25 g/mol, XLogP of 16.71, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
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-9-(4-tert-butyl-2-pyridinyl)-3-carbazol-9-yl-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 153490666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).