bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione

C96H78Br2Cl2N8O10Re2 — CID 158864524

About bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione

bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione (PubChem CID 158864524) has the molecular formula C96H78Br2Cl2N8O10Re2 and a molecular weight of 2106.85 g/mol. Its IUPAC name is bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione.

Molecular Properties

• Compound Name: bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione
• PubChem CID: 158864524
• Molecular Formula: C96H78Br2Cl2N8O10Re2
• Molecular Weight: 2106.85 g/mol
• Exact Mass: 2104.27
• IUPAC Name: bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione
• SMILES: Brc1ccnc2c1ccc1c(Br)ccnc12.CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.Cl[Re].Cl[Re].O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]
• InChI: InChI=1S/2C32H32N2.C12H6Br2N2.C12H8N2O2.8CO.2ClH.2Re/c2*1-31(2,3)23-11-7-21(8-12-23)25-17-19-33-29-27(25)15-16-28-26(18-20-34-30(28)29)22-9-13-24(14-10-22)32(4,5)6;13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11;15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11;8*1-2;;;;/h2*7-20H,1-6H3;1-6H;1-6H,(H,13,15)(H,14,16);;;;;;;;;2*1H;;/q;;;;;;;;;;;;;;2*+1/p-2
• InChIKey: JBBHEUUSHFYQSN-UHFFFAOYSA-L
• XLogP: 24.18
• TPSA: 302.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2106.85
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione?

The IUPAC name of bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione (CID 158864524) is bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione.

What is the SMILES notation for bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione?

The canonical SMILES for bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione is Brc1ccnc2c1ccc1c(Br)ccnc12.CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.CC(C)(C)c1ccc(-c2ccnc3c2ccc2c(-c4ccc(C(C)(C)C)cc4)ccnc23)cc1.Cl[Re].Cl[Re].O=c1cc[nH]c2c1ccc1c(=O)cc[nH]c12.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].

What is the InChIKey of bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione?

The InChIKey is JBBHEUUSHFYQSN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C32H32N2.C12H6Br2N2.C12H8N2O2.8CO.2ClH.2Re/c2*1-31(2,3)23-11-7-21(8-12-23)25-17-19-33-29-27(25)15-16-28-26(18-20-34-30(28)29)22-9-13-24(14-10-22)32(4,5)6;13-9-3-5-15-11-7(9)1-2-8-10(14)4-6-16-12(8)11;15-9-3-5-13-11-7(9)1-2-8-10(16)4-6-14-12(8)11;8*1-2;;;;/h2*7-20H,1-6H3;1-6H;1-6H,(H,13,15)(H,14,16);;;;;;;;;2*1H;;/q;;;;;;;;;;;;;;2*+1/p-2.

What are the key properties of bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione?

bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione has a molecular weight of 2106.85 g/mol, XLogP of 24.18, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4,7-bis(4-tert-butylphenyl)-1,10-phenanthroline);carbon monoxide;chlororhenium;4,7-dibromo-1,10-phenanthroline;1,10-dihydro-1,10-phenanthroline-4,7-dione is sourced from PubChem (CID 158864524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).