2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

C78H82N4OPt-2 — CID 177102446

About 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum

2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (PubChem CID 177102446) has the molecular formula C78H82N4OPt-2 and a molecular weight of 1286.62 g/mol. Its IUPAC name is 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

Molecular Properties

• Compound Name: 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• PubChem CID: 177102446
• Molecular Formula: C78H82N4OPt-2
• Molecular Weight: 1286.62 g/mol
• Exact Mass: 1285.61
• IUPAC Name: 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
• SMILES: CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7cc8c9c(c7)C(C)(C)CCC9(C)CCCC8(C)C)cccc6-c6cc7c8c(c6)C(C)(C)CCC8(C)CCCC7(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C78H82N4O.Pt/c1-72(2,3)52-32-41-79-68(46-52)82-64-27-15-14-24-58(64)59-31-30-55(48-67(59)82)83-54-23-18-22-53(47-54)80-49-81(66-29-17-16-28-65(66)80)71-56(50-42-60-69-62(44-50)75(8,9)37-39-77(69,12)35-20-33-73(60,4)5)25-19-26-57(71)51-43-61-70-63(45-51)76(10,11)38-40-78(70,13)36-21-34-74(61,6)7;/h14-19,22-32,41-46H,20-21,33-40H2,1-13H3;/q-2
• InChIKey: XJFSAHRJQWIVPB-UHFFFAOYSA-N
• XLogP: 19.80
• TPSA: 35.86 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1286.62
LogP ≤ 5	19.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The IUPAC name of 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum (CID 177102446) is 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum.

What is the SMILES notation for 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The canonical SMILES for 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5[c-][n+](-c6c(-c7cc8c9c(c7)C(C)(C)CCC9(C)CCCC8(C)C)cccc6-c6cc7c8c(c6)C(C)(C)CCC8(C)CCCC7(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

The InChIKey is XJFSAHRJQWIVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82N4O.Pt/c1-72(2,3)52-32-41-79-68(46-52)82-64-27-15-14-24-58(64)59-31-30-55(48-67(59)82)83-54-23-18-22-53(47-54)80-49-81(66-29-17-16-28-65(66)80)71-56(50-42-60-69-62(44-50)75(8,9)37-39-77(69,12)35-20-33-73(60,4)5)25-19-26-57(71)51-43-61-70-63(45-51)76(10,11)38-40-78(70,13)36-21-34-74(61,6)7;/h14-19,22-32,41-46H,20-21,33-40H2,1-13H3;/q-2;.

What are the key properties of 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum?

2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum has a molecular weight of 1286.62 g/mol, XLogP of 19.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[2,6-bis(6,6,9,13,13-pentamethyl-3-tricyclo[7.4.1.05,14]tetradeca-1(14),2,4-trienyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum is sourced from PubChem (CID 177102446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).