CID 158167224

C101H116BBrN17O12 — CID 158167224

About CID 158167224

CID 158167224 (PubChem CID 158167224) has the molecular formula C101H116BBrN17O12 and a molecular weight of 1850.86 g/mol.

Molecular Properties

• Compound Name: CID 158167224
• PubChem CID: 158167224
• Molecular Formula: C101H116BBrN17O12
• Molecular Weight: 1850.86 g/mol
• Exact Mass: 1848.83
• IUPAC Name: —
• SMILES: CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O[B]OC1CC1
• InChI: InChI=1S/C33H36N6O2.C30H33N5O3.C27H28BrN5O3.C8H13NO2.C3H6BO2/c1-37(24-13-14-24)18-5-8-28(40)38-19-17-25(20-38)39-31(23-9-10-23)29(30-32(34)35-21-36-33(30)39)22-11-15-27(16-12-22)41-26-6-3-2-4-7-26;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-9(7-4-5-7)6-2-3-8(10)11;5-4-6-3-1-2-3/h2-8,11-12,15-16,21,23-25H,9-10,13-14,17-20H2,1H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);2-3,7H,4-6H2,1H3,(H,10,11);3,5H,1-2H2/b8-5+;;;3-2+;/t25-;21-;18-;;/m111../s1
• InChIKey: WNFPSYOHKOPGSU-NQWAELGQSA-N
• XLogP: 19.14
• TPSA: 350.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.86
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 158167224?

The IUPAC name of CID 158167224 (CID 158167224) is not available.

What is the SMILES notation for CID 158167224?

The canonical SMILES for CID 158167224 is CC(C)(C)OC(=O)N1CC[C@@H](n2c(Br)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CC(C)(C)OC(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1.CN(C/C=C/C(=O)N1CC[C@@H](n2c(C3CC3)c(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)C1CC1.CN(C/C=C/C(=O)O)C1CC1.O[B]OC1CC1.

What is the InChIKey of CID 158167224?

The InChIKey is WNFPSYOHKOPGSU-NQWAELGQSA-N. The full InChI is InChI=1S/C33H36N6O2.C30H33N5O3.C27H28BrN5O3.C8H13NO2.C3H6BO2/c1-37(24-13-14-24)18-5-8-28(40)38-19-17-25(20-38)39-31(23-9-10-23)29(30-32(34)35-21-36-33(30)39)22-11-15-27(16-12-22)41-26-6-3-2-4-7-26;1-30(2,3)38-29(36)34-16-15-21(17-34)35-26(20-9-10-20)24(25-27(31)32-18-33-28(25)35)19-11-13-23(14-12-19)37-22-7-5-4-6-8-22;1-27(2,3)36-26(34)32-14-13-18(15-32)33-23(28)21(22-24(29)30-16-31-25(22)33)17-9-11-20(12-10-17)35-19-7-5-4-6-8-19;1-9(7-4-5-7)6-2-3-8(10)11;5-4-6-3-1-2-3/h2-8,11-12,15-16,21,23-25H,9-10,13-14,17-20H2,1H3,(H2,34,35,36);4-8,11-14,18,20-21H,9-10,15-17H2,1-3H3,(H2,31,32,33);4-12,16,18H,13-15H2,1-3H3,(H2,29,30,31);2-3,7H,4-6H2,1H3,(H,10,11);3,5H,1-2H2/b8-5+;;;3-2+;/t25-;21-;18-;;/m111../s1.

What are the key properties of CID 158167224?

CID 158167224 has a molecular weight of 1850.86 g/mol, XLogP of 19.14, 24 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158167224 is sourced from PubChem (CID 158167224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).