methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium

C50H56N6O2P+ — CID 90933392

About methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium

methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium (PubChem CID 90933392) has the molecular formula C50H56N6O2P+ and a molecular weight of 804.01 g/mol. Its IUPAC name is methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium.

Molecular Properties

• Compound Name: methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium
• PubChem CID: 90933392
• Molecular Formula: C50H56N6O2P+
• Molecular Weight: 804.01 g/mol
• Exact Mass: 803.42
• IUPAC Name: methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium
• SMILES: C=[P+](C)C(C)C(=O)N1C(c2nc3ccc(-c4ccc(-c5ccc6nc(C7CC8CCCCC8N7C(=O)C(C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)CC2CCCCC21
• InChI: InChI=1S/C50H56N6O2P/c1-30(32-12-6-5-7-13-32)49(57)55-43-16-10-8-14-37(43)28-45(55)47-51-39-24-22-35(26-41(39)53-47)33-18-20-34(21-19-33)36-23-25-40-42(27-36)54-48(52-40)46-29-38-15-9-11-17-44(38)56(46)50(58)31(2)59(3)4/h5-7,12-13,18-27,30-31,37-38,43-46H,3,8-11,14-17,28-29H2,1-2,4H3,(H,51,53)(H,52,54)/q+1
• InChIKey: HZOLXYGVDANZKB-UHFFFAOYSA-N
• XLogP: 11.17
• TPSA: 97.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.01
LogP ≤ 5	11.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium?

The IUPAC name of methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium (CID 90933392) is methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium.

What is the SMILES notation for methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium?

The canonical SMILES for methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium is C=[P+](C)C(C)C(=O)N1C(c2nc3ccc(-c4ccc(-c5ccc6nc(C7CC8CCCCC8N7C(=O)C(C)c7ccccc7)[nH]c6c5)cc4)cc3[nH]2)CC2CCCCC21.

What is the InChIKey of methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium?

The InChIKey is HZOLXYGVDANZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56N6O2P/c1-30(32-12-6-5-7-13-32)49(57)55-43-16-10-8-14-37(43)28-45(55)47-51-39-24-22-35(26-41(39)53-47)33-18-20-34(21-19-33)36-23-25-40-42(27-36)54-48(52-40)46-29-38-15-9-11-17-44(38)56(46)50(58)31(2)59(3)4/h5-7,12-13,18-27,30-31,37-38,43-46H,3,8-11,14-17,28-29H2,1-2,4H3,(H,51,53)(H,52,54)/q+1.

What are the key properties of methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium?

methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium has a molecular weight of 804.01 g/mol, XLogP of 11.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl-methylidene-[1-oxo-1-[2-[6-[4-[2-[1-(2-phenylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]propan-2-yl]phosphanium is sourced from PubChem (CID 90933392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).