CID 157152933

C159H123B2Br2N2O2S — CID 157152933

About CID 157152933

CID 157152933 (PubChem CID 157152933) has the molecular formula C159H123B2Br2N2O2S and a molecular weight of 2307.24 g/mol.

Molecular Properties

• Compound Name: CID 157152933
• PubChem CID: 157152933
• Molecular Formula: C159H123B2Br2N2O2S
• Molecular Weight: 2307.24 g/mol
• Exact Mass: 2303.79
• IUPAC Name: —
• SMILES: Brc1ccccc1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(-c2ccc4c5ccccc5c5ccccc5c4c2)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(Br)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1-3.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4ccccc4)c3cc21.[B]=NS
• InChI: InChI=1S/C45H31N.C40H28.C24H23BO2.C22H17Br.C22H18.C6H5Br.BHNS/c1-45(2)41-19-11-10-18-36(41)38-26-40-39-25-29(21-23-43(39)46(44(40)27-42(38)45)30-12-4-3-5-13-30)28-20-22-35-33-16-7-6-14-31(33)32-15-8-9-17-34(32)37(35)24-28;1-40(2)38-14-8-7-13-33(38)37-23-35-27(22-39(37)40)19-26-16-15-24(20-34(26)35)25-17-18-32-30-11-4-3-9-28(30)29-10-5-6-12-31(29)36(32)21-25;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-22(2)20-6-4-3-5-16(20)19-12-18-14(10-21(19)22)9-13-7-8-15(23)11-17(13)18;1-22(2)20-10-6-5-9-17(20)19-13-18-15(12-21(19)22)11-14-7-3-4-8-16(14)18;7-6-4-2-1-3-5-6;1-2-3/h3-27H,1-2H3;3-18,20-23H,19H2,1-2H3;5-15H,1-4H3;3-8,10-12H,9H2,1-2H3;3-10,12-13H,11H2,1-2H3;1-5H;3H
• InChIKey: BXONOQZVVZHPBP-UHFFFAOYSA-N
• XLogP: 42.88
• TPSA: 35.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2307.24
LogP ≤ 5	42.88
H-Bond Donors ≤ 5	1
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': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157152933?

The IUPAC name of CID 157152933 (CID 157152933) is not available.

What is the SMILES notation for CID 157152933?

The canonical SMILES for CID 157152933 is Brc1ccccc1.CC1(C)OB(c2ccc3c4ccccc4c4ccccc4c3c2)OC1(C)C.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(-c2ccc4c5ccccc5c5ccccc5c4c2)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccc(Br)cc1-3.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1-3.CC1(C)c2ccccc2-c2cc3c4cc(-c5ccc6c7ccccc7c7ccccc7c6c5)ccc4n(-c4ccccc4)c3cc21.[B]=NS.

What is the InChIKey of CID 157152933?

The InChIKey is BXONOQZVVZHPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N.C40H28.C24H23BO2.C22H17Br.C22H18.C6H5Br.BHNS/c1-45(2)41-19-11-10-18-36(41)38-26-40-39-25-29(21-23-43(39)46(44(40)27-42(38)45)30-12-4-3-5-13-30)28-20-22-35-33-16-7-6-14-31(33)32-15-8-9-17-34(32)37(35)24-28;1-40(2)38-14-8-7-13-33(38)37-23-35-27(22-39(37)40)19-26-16-15-24(20-34(26)35)25-17-18-32-30-11-4-3-9-28(30)29-10-5-6-12-31(29)36(32)21-25;1-23(2)24(3,4)27-25(26-23)16-13-14-21-19-11-6-5-9-17(19)18-10-7-8-12-20(18)22(21)15-16;1-22(2)20-6-4-3-5-16(20)19-12-18-14(10-21(19)22)9-13-7-8-15(23)11-17(13)18;1-22(2)20-10-6-5-9-17(20)19-13-18-15(12-21(19)22)11-14-7-3-4-8-16(14)18;7-6-4-2-1-3-5-6;1-2-3/h3-27H,1-2H3;3-18,20-23H,19H2,1-2H3;5-15H,1-4H3;3-8,10-12H,9H2,1-2H3;3-10,12-13H,11H2,1-2H3;1-5H;3H.

What are the key properties of CID 157152933?

CID 157152933 has a molecular weight of 2307.24 g/mol, XLogP of 42.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157152933 is sourced from PubChem (CID 157152933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).