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

C49H58N4OPt — CID 153417431

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

9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153417431) has the molecular formula C49H58N4OPt and a molecular weight of 914.11 g/mol. Its IUPAC name is 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153417431
• Molecular Formula: C49H58N4OPt
• Molecular Weight: 914.11 g/mol
• Exact Mass: 913.43
• IUPAC Name: 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C(C)(C)C)=CCC[C@@H]6C(C)(C)C)c5C)cc(C(C)C)c4)ccc3c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C49H58N4O.Pt/c1-12-13-17-34-24-25-50-45(26-34)52-43-21-15-14-18-39(43)40-23-22-37(30-44(40)52)54-38-28-35(31(2)3)27-36(29-38)53-33(5)46(32(4)51-53)47-41(48(6,7)8)19-16-20-42(47)49(9,10)11;/h14-15,18-19,21-28,31,42,47H,12-13,16-17,20H2,1-11H3;/q-2;+2/t42-,47?;/m0./s1
• InChIKey: SJNLIXKSKCGZLO-JYBAPPOISA-N
• XLogP: 13.35
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.11
LogP ≤ 5	13.35
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 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (CID 153417431) is 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is CCCCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C(C)(C)C)=CCC[C@@H]6C(C)(C)C)c5C)cc(C(C)C)c4)ccc3c3ccccc32)c1.[Pt+2].

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

The InChIKey is SJNLIXKSKCGZLO-JYBAPPOISA-N. The full InChI is InChI=1S/C49H58N4O.Pt/c1-12-13-17-34-24-25-50-45(26-34)52-43-21-15-14-18-39(43)40-23-22-37(30-44(40)52)54-38-28-35(31(2)3)27-36(29-38)53-33(5)46(32(4)51-53)47-41(48(6,7)8)19-16-20-42(47)49(9,10)11;/h14-15,18-19,21-28,31,42,47H,12-13,16-17,20H2,1-11H3;/q-2;+2/t42-,47?;/m0./s1.

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

9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 914.11 g/mol, XLogP of 13.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(4-butyl-2-pyridinyl)-2-[3-[4-[(6S)-2,6-ditert-butylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]-5-propan-2-ylbenzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153417431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).