CID 158591993

C150H111BBr2N5 — CID 158591993

About CID 158591993

CID 158591993 (PubChem CID 158591993) has the molecular formula C150H111BBr2N5 and a molecular weight of 2154.19 g/mol.

Molecular Properties

• Compound Name: CID 158591993
• PubChem CID: 158591993
• Molecular Formula: C150H111BBr2N5
• Molecular Weight: 2154.19 g/mol
• Exact Mass: 2150.73
• IUPAC Name: —
• SMILES: Brc1ccc(-c2ccccc2)cc1.Brc1ccc2c3ccccc3n(-c3ccccc3)c2c1.Nc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.[B].c1ccc(C(=C(c2ccccc2)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)c2ccccc2)cc1
• InChI: InChI=1S/C56H40N2.C38H29N.C26H21N.C18H12BrN.C12H9Br.B/c1-6-18-41(19-7-1)42-30-34-48(35-31-42)57(50-38-39-52-51-28-16-17-29-53(51)58(54(52)40-50)47-26-14-5-15-27-47)49-36-32-46(33-37-49)56(45-24-12-4-13-25-45)55(43-20-8-2-9-21-43)44-22-10-3-11-23-44;1-5-13-29(14-6-1)30-21-25-35(26-22-30)39-36-27-23-34(24-28-36)38(33-19-11-4-12-20-33)37(31-15-7-2-8-16-31)32-17-9-3-10-18-32;27-24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-40H;1-28,39H;1-19H,27H2;1-12H;1-9H
• InChIKey: RBELTEJXPHIFHF-UHFFFAOYSA-N
• XLogP: 40.59
• TPSA: 51.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 22
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2154.19
LogP ≤ 5	40.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158591993?

The IUPAC name of CID 158591993 (CID 158591993) is not available.

What is the SMILES notation for CID 158591993?

The canonical SMILES for CID 158591993 is Brc1ccc(-c2ccccc2)cc1.Brc1ccc2c3ccccc3n(-c3ccccc3)c2c1.Nc1ccc(C(=C(c2ccccc2)c2ccccc2)c2ccccc2)cc1.[B].c1ccc(C(=C(c2ccccc2)c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4c5ccccc5n(-c5ccccc5)c4c3)cc2)c2ccccc2)cc1.c1ccc(C(=C(c2ccccc2)c2ccc(Nc3ccc(-c4ccccc4)cc3)cc2)c2ccccc2)cc1.

What is the InChIKey of CID 158591993?

The InChIKey is RBELTEJXPHIFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H40N2.C38H29N.C26H21N.C18H12BrN.C12H9Br.B/c1-6-18-41(19-7-1)42-30-34-48(35-31-42)57(50-38-39-52-51-28-16-17-29-53(51)58(54(52)40-50)47-26-14-5-15-27-47)49-36-32-46(33-37-49)56(45-24-12-4-13-25-45)55(43-20-8-2-9-21-43)44-22-10-3-11-23-44;1-5-13-29(14-6-1)30-21-25-35(26-22-30)39-36-27-23-34(24-28-36)38(33-19-11-4-12-20-33)37(31-15-7-2-8-16-31)32-17-9-3-10-18-32;27-24-18-16-23(17-19-24)26(22-14-8-3-9-15-22)25(20-10-4-1-5-11-20)21-12-6-2-7-13-21;19-13-10-11-16-15-8-4-5-9-17(15)20(18(16)12-13)14-6-2-1-3-7-14;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;/h1-40H;1-28,39H;1-19H,27H2;1-12H;1-9H;.

What are the key properties of CID 158591993?

CID 158591993 has a molecular weight of 2154.19 g/mol, XLogP of 40.59, 22 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158591993 is sourced from PubChem (CID 158591993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).