CID 158407371

C158H102BBr3O2S — CID 158407371

About CID 158407371

CID 158407371 (PubChem CID 158407371) has the molecular formula C158H102BBr3O2S and a molecular weight of 2315.14 g/mol.

Molecular Properties

• Compound Name: CID 158407371
• PubChem CID: 158407371
• Molecular Formula: C158H102BBr3O2S
• Molecular Weight: 2315.14 g/mol
• Exact Mass: 2310.52
• IUPAC Name: —
• SMILES: Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccc2c(-c3ccccc3-c3ccccc3)c3ccccc3c(-c3ccccc3-c3ccccc3)c2c1.Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2cccs2)cc1
• InChI: InChI=1S/C38H25BO2.C38H23Br.C38H25Br.C34H21Br.C10H8S/c40-39(41)24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;39-24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;39-28-23-24-35-36(25-28)38(32-20-10-8-18-30(32)27-15-5-2-6-16-27)34-22-12-11-21-33(34)37(35)31-19-9-7-17-29(31)26-13-3-1-4-14-26;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-2-5-9(6-3-1)10-7-4-8-11-10/h1-23,40-41H;1-23H;1-25H;1-21H;1-8H
• InChIKey: GYWFNJJDQIETOM-UHFFFAOYSA-N
• XLogP: 41.13
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2315.14
LogP ≤ 5	41.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158407371?

The IUPAC name of CID 158407371 (CID 158407371) is not available.

What is the SMILES notation for CID 158407371?

The canonical SMILES for CID 158407371 is Brc1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.Brc1ccc2c(-c3ccccc3-c3ccccc3)c3ccccc3c(-c3ccccc3-c3ccccc3)c2c1.Brc1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.OB(O)c1ccc2c(c1)C1(c3ccccc3-c3ccccc31)c1ccccc1C21c2ccccc2-c2ccccc21.c1ccc(-c2cccs2)cc1.

What is the InChIKey of CID 158407371?

The InChIKey is GYWFNJJDQIETOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25BO2.C38H23Br.C38H25Br.C34H21Br.C10H8S/c40-39(41)24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;39-24-21-22-35-36(23-24)38(31-17-7-3-13-27(31)28-14-4-8-18-32(28)38)34-20-10-9-19-33(34)37(35)29-15-5-1-11-25(29)26-12-2-6-16-30(26)37;39-28-23-24-35-36(25-28)38(32-20-10-8-18-30(32)27-15-5-2-6-16-27)34-22-12-11-21-33(34)37(35)31-19-9-7-17-29(31)26-13-3-1-4-14-26;35-28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;1-2-5-9(6-3-1)10-7-4-8-11-10/h1-23,40-41H;1-23H;1-25H;1-21H;1-8H.

What are the key properties of CID 158407371?

CID 158407371 has a molecular weight of 2315.14 g/mol, XLogP of 41.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158407371 is sourced from PubChem (CID 158407371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).