2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C46H52N4OPt — CID 153417358

About 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153417358) has the molecular formula C46H52N4OPt and a molecular weight of 872.03 g/mol. Its IUPAC name is 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153417358
• Molecular Formula: C46H52N4OPt
• Molecular Weight: 872.03 g/mol
• Exact Mass: 871.38
• IUPAC Name: 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1c(C2C(C)=CCC[C@@H]2C)c(C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)cc(C(C)C)c1.[Pt+2]
• InChI: InChI=1S/C46H52N4O.Pt/c1-10-11-18-41-45(44-30(4)15-14-16-31(44)5)32(6)48-50(41)35-24-33(29(2)3)25-37(27-35)51-36-20-21-39-38-17-12-13-19-40(38)49(42(39)28-36)43-26-34(22-23-47-43)46(7,8)9;/h12-13,15,17,19-26,29,31,44H,10-11,14,16,18H2,1-9H3;/q-2;+2/t31-,44?;/m0./s1
• InChIKey: IMGDHADAYPHBJB-QPTXPEKHSA-N
• XLogP: 12.29
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.03
LogP ≤ 5	12.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153417358) is 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCc1c(C2C(C)=CCC[C@@H]2C)c(C)nn1-c1[c-]c(Oc2[c-]c3c(cc2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)cc(C(C)C)c1.[Pt+2].

What is the InChIKey of 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is IMGDHADAYPHBJB-QPTXPEKHSA-N. The full InChI is InChI=1S/C46H52N4O.Pt/c1-10-11-18-41-45(44-30(4)15-14-16-31(44)5)32(6)48-50(41)35-24-33(29(2)3)25-37(27-35)51-36-20-21-39-38-17-12-13-19-40(38)49(42(39)28-36)43-26-34(22-23-47-43)46(7,8)9;/h12-13,15,17,19-26,29,31,44H,10-11,14,16,18H2,1-9H3;/q-2;+2/t31-,44?;/m0./s1.

What are the key properties of 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 872.03 g/mol, XLogP of 12.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-butyl-4-[(6S)-2,6-dimethylcyclohex-2-en-1-yl]-3-methylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153417358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).