bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)

C64H80FeP2 — CID 162128924

IUPACbis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1ccc(-c2cc(CP(C34CC5CC(CC(C5)C3)C4)C34CC5CC(CC(C5)C3)C4)c(CP(C34CC5CC(CC(C5)C3)C4)C34CC5CC(CC(C5)C3)C4)[c-]2-c2ccccc2)cc1
InChIInChI=1S/C59H75P2.C5H5.Fe/c1-3-7-50(8-4-1)53-23-52(36-60(56-24-38-11-39(25-56)13-40(12-38)26-56)57-27-41-14-42(28-57)16-43(15-41)29-57)54(55(53)51-9-5-2-6-10-51)37-61(58-30-44-17-45(31-58)19-46(18-44)32-58)59-33-47-20-48(34-59)22-49(21-47)35-59;1-2-4-5-3-1;/h1-10,23,38-49H,11-22,24-37H2;1-5H;/q2*-1;+2
InChIKeyZIKHDOLERGJDEU-UHFFFAOYSA-N
MW967.14 g/mol
LogP17.98
Rot. Bonds10

About bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)

bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) (PubChem CID 162128924) has the molecular formula C64H80FeP2 and a molecular weight of 967.14 g/mol. Its IUPAC name is bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+).

Molecular Properties

Compound Namebis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
PubChem CID162128924
Molecular FormulaC64H80FeP2
Molecular Weight967.14 g/mol
Exact Mass966.51
IUPAC Namebis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
SMILES[Fe+2].c1cc[cH-]c1.c1ccc(-c2cc(CP(C34CC5CC(CC(C5)C3)C4)C34CC5CC(CC(C5)C3)C4)c(CP(C34CC5CC(CC(C5)C3)C4)C34CC5CC(CC(C5)C3)C4)[c-]2-c2ccccc2)cc1
InChIInChI=1S/C59H75P2.C5H5.Fe/c1-3-7-50(8-4-1)53-23-52(36-60(56-24-38-11-39(25-56)13-40(12-38)26-56)57-27-41-14-42(28-57)16-43(15-41)29-57)54(55(53)51-9-5-2-6-10-51)37-61(58-30-44-17-45(31-58)19-46(18-44)32-58)59-33-47-20-48(34-59)22-49(21-47)35-59;1-2-4-5-3-1;/h1-10,23,38-49H,11-22,24-37H2;1-5H;/q2*-1;+2
InChIKeyZIKHDOLERGJDEU-UHFFFAOYSA-N
XLogP17.98
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.14
LogP ≤ 517.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) with MolForge

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Related Compounds

bis(1-adamantyl)-[[4,5-diphenyl-2-[phosphanyl-di(pyrrolidin-2-yl)methyl]cyclopenta-1,3-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)
CID 159117950
bis(1-adamantyl)-benzylphosphane;palladium
CID 87886000
bis(1-adamantyl)-[[2-(ditert-butylphosphanylmethyl)phenyl]methyl]phosphane
CID 87284879
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)-phosphanylmethyl]-4,5-diphenylphenyl]methyl]phosphane
CID 118353007
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87463484
bis(1-adamantyl)-[[2-[bis(2-methylphenyl)phosphanylmethyl]-4,5-ditert-butylphenyl]methyl]phosphane
CID 87315189
bis(1-adamantyl)-[[4-tert-butyl-2-(dipyridin-2-ylphosphanylmethyl)phenyl]methyl]phosphane
CID 87343531
bis(1-adamantyl)-[[2-[1,3,5,7-tetramethyl-8-(phosphanylmethyl)-2,4,6-trioxatricyclo[3.3.1.13,7]decan-8-yl]phenyl]methyl]phosphane
CID 87461679
N-[1-adamantyl(benzamido)phosphanyl]benzamide
CID 4526338
1-adamantyl-[(2-hydroxyphenyl)methyl]azanium
CID 7471163
methyl-phenyl-(3-tricyclo[3.3.1.03,7]nonanyl)sulfanium
CID 147153536
N-[4-[6-[4-(1-adamantyl)phenyl]naphthalen-2-yl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 139352768

Frequently Asked Questions

What is the IUPAC name of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The IUPAC name of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) (CID 162128924) is bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+).
What is the SMILES notation for bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The canonical SMILES for bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) is [Fe+2].c1cc[cH-]c1.c1ccc(-c2cc(CP(C34CC5CC(CC(C5)C3)C4)C34CC5CC(CC(C5)C3)C4)c(CP(C34CC5CC(CC(C5)C3)C4)C34CC5CC(CC(C5)C3)C4)[c-]2-c2ccccc2)cc1.
What is the InChIKey of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
The InChIKey is ZIKHDOLERGJDEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H75P2.C5H5.Fe/c1-3-7-50(8-4-1)53-23-52(36-60(56-24-38-11-39(25-56)13-40(12-38)26-56)57-27-41-14-42(28-57)16-43(15-41)29-57)54(55(53)51-9-5-2-6-10-51)37-61(58-30-44-17-45(31-58)19-46(18-44)32-58)59-33-47-20-48(34-59)22-49(21-47)35-59;1-2-4-5-3-1;/h1-10,23,38-49H,11-22,24-37H2;1-5H;/q2*-1;+2.
What are the key properties of bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+)?
bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) has a molecular weight of 967.14 g/mol, XLogP of 17.98, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-adamantyl)-[[2-[bis(1-adamantyl)phosphanylmethyl]-3,4-diphenylcyclopenta-1,4-dien-1-yl]methyl]phosphane;cyclopenta-1,3-diene;iron(2+) is sourced from PubChem (CID 162128924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).