CID 159263094

C110H73Mn3N15PSSi — CID 159263094

About CID 159263094

CID 159263094 (PubChem CID 159263094) has the molecular formula C110H73Mn3N15PSSi and a molecular weight of 1860.84 g/mol.

Molecular Properties

• Compound Name: CID 159263094
• PubChem CID: 159263094
• Molecular Formula: C110H73Mn3N15PSSi
• Molecular Weight: 1860.84 g/mol
• Exact Mass: 1859.35
• IUPAC Name: —
• SMILES: [H]/[Si]=C(\c1ccccc1)c1cccc2ccc(N(c3ccccc3)c3cccc(-c4cccc5cccnc45)n3)nc12.[Mn+2].[Mn].[Mn].[c-]1ccccc1-c1cccc(-n2c3ccccc3n3c4ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c5c4nc23)n1.[c-]1ccccc1N1CCc2sc3c(nc4n(-c5cccc(-n6[c-]cc7ccccc76)n5)c5ccccc5n34)c21
• InChI: InChI=1S/C42H27N5P.C36H25N4Si.C32H20N6S.3Mn/c1-4-15-29(16-5-1)34-22-14-26-39(43-34)46-37-25-13-12-24-36(37)45-38-28-27-33-32-21-10-11-23-35(32)47(41(33)40(38)44-42(45)46)48(30-17-6-2-7-18-30)31-19-8-3-9-20-31;41-36(27-11-3-1-4-12-27)30-19-8-14-26-22-23-33(39-35(26)30)40(28-16-5-2-6-17-28)32-21-9-20-31(38-32)29-18-7-13-25-15-10-24-37-34(25)29;1-2-10-22(11-3-1)35-20-18-26-30(35)29-31(39-26)38-25-14-7-6-13-24(25)37(32(38)34-29)28-16-8-15-27(33-28)36-19-17-21-9-4-5-12-23(21)36;;;/h1-15,17-28H;1-24,41H;1-10,12-17H,18,20H2;;;/q-1;;-2;;;+2/p+1
• InChIKey: QGMOOTYBQJIESG-UHFFFAOYSA-O
• XLogP: 23.93
• TPSA: 125.25 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1860.84
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of CID 159263094?

The IUPAC name of CID 159263094 (CID 159263094) is not available.

What is the SMILES notation for CID 159263094?

The canonical SMILES for CID 159263094 is [H]/[Si]=C(\c1ccccc1)c1cccc2ccc(N(c3ccccc3)c3cccc(-c4cccc5cccnc45)n3)nc12.[Mn+2].[Mn].[Mn].[c-]1ccccc1-c1cccc(-n2c3ccccc3n3c4ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c5c4nc23)n1.[c-]1ccccc1N1CCc2sc3c(nc4n(-c5cccc(-n6[c-]cc7ccccc76)n5)c5ccccc5n34)c21.

What is the InChIKey of CID 159263094?

The InChIKey is QGMOOTYBQJIESG-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H27N5P.C36H25N4Si.C32H20N6S.3Mn/c1-4-15-29(16-5-1)34-22-14-26-39(43-34)46-37-25-13-12-24-36(37)45-38-28-27-33-32-21-10-11-23-35(32)47(41(33)40(38)44-42(45)46)48(30-17-6-2-7-18-30)31-19-8-3-9-20-31;41-36(27-11-3-1-4-12-27)30-19-8-14-26-22-23-33(39-35(26)30)40(28-16-5-2-6-17-28)32-21-9-20-31(38-32)29-18-7-13-25-15-10-24-37-34(25)29;1-2-10-22(11-3-1)35-20-18-26-30(35)29-31(39-26)38-25-14-7-6-13-24(25)37(32(38)34-29)28-16-8-15-27(33-28)36-19-17-21-9-4-5-12-23(21)36;;;/h1-15,17-28H;1-24,41H;1-10,12-17H,18,20H2;;;/q-1;;-2;;;+2/p+1.

What are the key properties of CID 159263094?

CID 159263094 has a molecular weight of 1860.84 g/mol, XLogP of 23.93, 14 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159263094 is sourced from PubChem (CID 159263094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).