2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C45H50N4OPt — CID 153416989

About 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153416989) has the molecular formula C45H50N4OPt and a molecular weight of 858.00 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153416989
• Molecular Formula: C45H50N4OPt
• Molecular Weight: 858.00 g/mol
• Exact Mass: 857.36
• IUPAC Name: 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C)=C[C@H](C(C)C)C[C@@H]6C)c5C)cc(C(C)(C)C)c4)ccc3c3ccccc32)c1.[Pt+2]
• InChI: InChI=1S/C45H50N4O.Pt/c1-11-32-18-19-46-42(22-32)48-40-15-13-12-14-38(40)39-17-16-36(26-41(39)48)50-37-24-34(45(8,9)10)23-35(25-37)49-31(7)44(30(6)47-49)43-28(4)20-33(27(2)3)21-29(43)5;/h12-20,22-24,27,29,33,43H,11,21H2,1-10H3;/q-2;+2/t29-,33-,43?;/m0./s1
• InChIKey: GXHAOVKBGRUGQT-MZBUHTCBSA-N
• XLogP: 11.57
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.00
LogP ≤ 5	11.57
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-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153416989) is 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCc1ccnc(-n2c3[c-]c(Oc4[c-]c(-n5nc(C)c(C6C(C)=C[C@H](C(C)C)C[C@@H]6C)c5C)cc(C(C)(C)C)c4)ccc3c3ccccc32)c1.[Pt+2].

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

The InChIKey is GXHAOVKBGRUGQT-MZBUHTCBSA-N. The full InChI is InChI=1S/C45H50N4O.Pt/c1-11-32-18-19-46-42(22-32)48-40-15-13-12-14-38(40)39-17-16-36(26-41(39)48)50-37-24-34(45(8,9)10)23-35(25-37)49-31(7)44(30(6)47-49)43-28(4)20-33(27(2)3)21-29(43)5;/h12-20,22-24,27,29,33,43H,11,21H2,1-10H3;/q-2;+2/t29-,33-,43?;/m0./s1.

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

2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 858.00 g/mol, XLogP of 11.57, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[4-[(4S,6S)-2,6-dimethyl-4-propan-2-ylcyclohex-2-en-1-yl]-3,5-dimethylpyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-ethyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153416989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).