3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

C76H77N4OPtS-3 — CID 176641992

About 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (PubChem CID 176641992) has the molecular formula C76H77N4OPtS-3 and a molecular weight of 1289.62 g/mol. Its IUPAC name is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

Molecular Properties

• Compound Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• PubChem CID: 176641992
• Molecular Formula: C76H77N4OPtS-3
• Molecular Weight: 1289.62 g/mol
• Exact Mass: 1288.55
• IUPAC Name: 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum
• SMILES: CCC(C)(CC)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3c4sc5ccccc5c4ccc32)c1.[Pt]
• InChI: InChI=1S/C76H77N4OS.Pt/c1-16-76(15,17-2)50-36-37-77-68(44-50)80-65-35-34-61-60-26-18-21-31-67(60)82-71(61)69(65)62-33-32-57(46-66(62)80)81-56-25-22-24-55(45-56)78-47-79(64-30-20-19-29-63(64)78)70-58(48-38-51(72(3,4)5)42-52(39-48)73(6,7)8)27-23-28-59(70)49-40-53(74(9,10)11)43-54(41-49)75(12,13)14;/h18-44,47H,16-17H2,1-15H3;/q-3
• InChIKey: CPRYQPKDXJSDKX-UHFFFAOYSA-N
• XLogP: 21.95
• TPSA: 33.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1289.62
LogP ≤ 5	21.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The IUPAC name of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum (CID 176641992) is 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum.

What is the SMILES notation for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The canonical SMILES for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is CCC(C)(CC)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7cc(C(C)(C)C)cc(C(C)(C)C)c7)cccc6-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)ccc4)ccc3c3c4sc5ccccc5c4ccc32)c1.[Pt].

What is the InChIKey of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

The InChIKey is CPRYQPKDXJSDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H77N4OS.Pt/c1-16-76(15,17-2)50-36-37-77-68(44-50)80-65-35-34-61-60-26-18-21-31-67(60)82-71(61)69(65)62-33-32-57(46-66(62)80)81-56-25-22-24-55(45-56)78-47-79(64-30-20-19-29-63(64)78)70-58(48-38-51(72(3,4)5)42-52(39-48)73(6,7)8)27-23-28-59(70)49-40-53(74(9,10)11)43-54(41-49)75(12,13)14;/h18-44,47H,16-17H2,1-15H3;/q-3;.

What are the key properties of 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum?

3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum has a molecular weight of 1289.62 g/mol, XLogP of 21.95, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-[4-(3-methylpentan-3-yl)-2-pyridinyl]-4H-[1]benzothiolo[3,2-c]carbazol-4-ide;platinum is sourced from PubChem (CID 176641992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).