CID 157079288

C141H96BN10OPS — CID 157079288

About CID 157079288

CID 157079288 (PubChem CID 157079288) has the molecular formula C141H96BN10OPS and a molecular weight of 2020.24 g/mol.

Molecular Properties

• Compound Name: CID 157079288
• PubChem CID: 157079288
• Molecular Formula: C141H96BN10OPS
• Molecular Weight: 2020.24 g/mol
• Exact Mass: 2018.73
• IUPAC Name: —
• SMILES: [B]CP.c1ccc(-c2ccc(N3c4ccc5ccccc5c4N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cn2)nc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Sc4ccc5ccccc5c43)cn2)nc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C44H30N2.C36H24N2.C30H19N3O.C30H19N3S.CH4BP/c1-3-11-31(12-4-1)33-19-25-37(26-20-33)45-41-29-23-36-16-8-10-18-40(36)44(41)46(42-30-24-35-15-7-9-17-39(35)43(42)45)38-27-21-34(22-28-38)32-13-5-2-6-14-32;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;2*1-3-9-23-20(7-1)13-17-28-29(23)33(22-14-15-26(32-19-22)25-11-5-6-18-31-25)27-16-12-21-8-2-4-10-24(21)30(27)34-28;2-1-3/h1-30H;1-24H;2*1-19H;1,3H2
• InChIKey: IOXDUEPBCLKJEW-UHFFFAOYSA-N
• XLogP: 38.53
• TPSA: 83.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2020.24
LogP ≤ 5	38.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157079288?

The IUPAC name of CID 157079288 (CID 157079288) is not available.

What is the SMILES notation for CID 157079288?

The canonical SMILES for CID 157079288 is [B]CP.c1ccc(-c2ccc(N3c4ccc5ccccc5c4N(c4ccc(-c5ccccc5)cc4)c4ccc5ccccc5c43)cc2)cc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Oc4ccc5ccccc5c43)cn2)nc1.c1ccc(-c2ccc(N3c4ccc5ccccc5c4Sc4ccc5ccccc5c43)cn2)nc1.c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of CID 157079288?

The InChIKey is IOXDUEPBCLKJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N2.C36H24N2.C30H19N3O.C30H19N3S.CH4BP/c1-3-11-31(12-4-1)33-19-25-37(26-20-33)45-41-29-23-36-16-8-10-18-40(36)44(41)46(42-30-24-35-15-7-9-17-39(35)43(42)45)38-27-21-34(22-28-38)32-13-5-2-6-14-32;1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;2*1-3-9-23-20(7-1)13-17-28-29(23)33(22-14-15-26(32-19-22)25-11-5-6-18-31-25)27-16-12-21-8-2-4-10-24(21)30(27)34-28;2-1-3/h1-30H;1-24H;2*1-19H;1,3H2.

What are the key properties of CID 157079288?

CID 157079288 has a molecular weight of 2020.24 g/mol, XLogP of 38.53, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157079288 is sourced from PubChem (CID 157079288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).