tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide

C128H182Fe6Mo2N10S8-10 — CID 155882884

About tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide

tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide (PubChem CID 155882884) has the molecular formula C128H182Fe6Mo2N10S8-10 and a molecular weight of 2644.42 g/mol. Its IUPAC name is tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide.

Molecular Properties

• Compound Name: tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide
• PubChem CID: 155882884
• Molecular Formula: C128H182Fe6Mo2N10S8-10
• Molecular Weight: 2644.42 g/mol
• Exact Mass: 2646.66
• IUPAC Name: tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide
• SMILES: CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.N#N.[Fe].[Fe].[Mo].[Mo].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-]
• InChI: InChI=1S/4C27H36N2.2C10H15.6Fe.2Mo.N2.8H2S/c4*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;1-2;;;;;;;;/h4*9-16,18-21H,1-8H3;2*1-5H3;;;;;;;;;;8*1H2/q;;;;2*-1;;;;;;;;;;;;;;;;;/p-8
• InChIKey: UHIMEBWFXNJMMK-UHFFFAOYSA-F
• XLogP: 35.12
• TPSA: 87.02 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 24
• Heavy Atoms: 154
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2644.42
LogP ≤ 5	35.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide?

The IUPAC name of tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide (CID 155882884) is tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide.

What is the SMILES notation for tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide?

The canonical SMILES for tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide is CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].CC(C)c1cccc(C(C)C)c1-n1ccn(-c2c(C(C)C)cccc2C(C)C)c1=[Fe].Cc1c(C)c(C)[c-](C)c1C.Cc1c(C)c(C)[c-](C)c1C.N#N.[Fe].[Fe].[Mo].[Mo].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].[SH-].

What is the InChIKey of tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide?

The InChIKey is UHIMEBWFXNJMMK-UHFFFAOYSA-F. The full InChI is InChI=1S/4C27H36N2.2C10H15.6Fe.2Mo.N2.8H2S/c4*1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2*1-6-7(2)9(4)10(5)8(6)3;;;;;;;;;1-2;;;;;;;;/h4*9-16,18-21H,1-8H3;2*1-5H3;;;;;;;;;;8*1H2/q;;;;2*-1;;;;;;;;;;;;;;;;;/p-8.

What are the key properties of tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide?

tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide has a molecular weight of 2644.42 g/mol, XLogP of 35.12, 24 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis([1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]iron);iron;molecular nitrogen;molybdenum;bis(1,2,3,4,5-pentamethylcyclopenta-1,3-diene);sulfanide is sourced from PubChem (CID 155882884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).