CID 159434738

C188H172B18N4SSi2 — CID 159434738

About CID 159434738

CID 159434738 (PubChem CID 159434738) has the molecular formula C188H172B18N4SSi2 and a molecular weight of 2770.33 g/mol.

Molecular Properties

• Compound Name: CID 159434738
• PubChem CID: 159434738
• Molecular Formula: C188H172B18N4SSi2
• Molecular Weight: 2770.33 g/mol
• Exact Mass: 2771.45
• IUPAC Name: —
• SMILES: [B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
• InChI: InChI=1S/C48H30.C44H32N2.C42H34Si2.C36H22N2S.18CH3B/c1-3-19-41-37(15-1)39-17-5-7-21-43(39)47-29-35(23-25-45(41)47)33-13-9-11-31(27-33)32-12-10-14-34(28-32)36-24-26-46-42-20-4-2-16-38(42)40-18-6-8-22-44(40)48(46)30-36;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-7-19-35(20-8-1)43(36-21-9-2-10-22-36,37-23-11-3-12-24-37)41-31-33-42(34-32-41)44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;18*1-2/h1-30H;1-32H;1-34H;1-22H;18*1H3
• InChIKey: LRKYISHBWJZMCR-UHFFFAOYSA-N
• XLogP: 44.55
• TPSA: 16.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 20
• Heavy Atoms: 213
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2770.33
LogP ≤ 5	44.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159434738?

The IUPAC name of CID 159434738 (CID 159434738) is not available.

What is the SMILES notation for CID 159434738?

The canonical SMILES for CID 159434738 is [B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.[B]C.c1cc(-c2cccc(-c3ccc4c5ccccc5c5ccccc5c4c3)c2)cc(-c2ccc3c4ccccc4c4ccccc4c3c2)c1.c1ccc(N(c2ccc(-c3ccc(N(c4ccccc4)c4cccc5ccccc45)cc3)cc2)c2cccc3ccccc23)cc1.c1ccc([Si](c2ccccc2)(c2ccccc2)c2ccc([Si](c3ccccc3)(c3ccccc3)c3ccccc3)cc2)cc1.c1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.

What is the InChIKey of CID 159434738?

The InChIKey is LRKYISHBWJZMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30.C44H32N2.C42H34Si2.C36H22N2S.18CH3B/c1-3-19-41-37(15-1)39-17-5-7-21-43(39)47-29-35(23-25-45(41)47)33-13-9-11-31(27-33)32-12-10-14-34(28-32)36-24-26-46-42-20-4-2-16-38(42)40-18-6-8-22-44(40)48(46)30-36;1-3-17-37(18-4-1)45(43-23-11-15-35-13-7-9-21-41(35)43)39-29-25-33(26-30-39)34-27-31-40(32-28-34)46(38-19-5-2-6-20-38)44-24-12-16-36-14-8-10-22-42(36)44;1-7-19-35(20-8-1)43(36-21-9-2-10-22-36,37-23-11-3-12-24-37)41-31-33-42(34-32-41)44(38-25-13-4-14-26-38,39-27-15-5-16-28-39)40-29-17-6-18-30-40;1-5-13-31-25(9-1)26-10-2-6-14-32(26)37(31)23-17-19-35-29(21-23)30-22-24(18-20-36(30)39-35)38-33-15-7-3-11-27(33)28-12-4-8-16-34(28)38;18*1-2/h1-30H;1-32H;1-34H;1-22H;18*1H3.

What are the key properties of CID 159434738?

CID 159434738 has a molecular weight of 2770.33 g/mol, XLogP of 44.55, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159434738 is sourced from PubChem (CID 159434738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).