CID 159634036

C97H111B7BrI3N20O9P4 — CID 159634036

About CID 159634036

CID 159634036 (PubChem CID 159634036) has the molecular formula C97H111B7BrI3N20O9P4 and a molecular weight of 2361.28 g/mol.

Molecular Properties

• Compound Name: CID 159634036
• PubChem CID: 159634036
• Molecular Formula: C97H111B7BrI3N20O9P4
• Molecular Weight: 2361.28 g/mol
• Exact Mass: 2360.48
• IUPAC Name: —
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(Br)cncc1-c1ccncc1.Nc1cccc(CO)c1N.[B]P(C)n1nc(-c2nc3c(CN(C)C)cccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.[B]P(C)n1nc(-c2nc3c(CN(C)C)cccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(C=O)c2cc(I)ccc21
• InChI: InChI=1S/C24H30B2N5O2P.C18H18BIN5P.C16H13BIN4OP.C12H24B2O4.C11H9BrN2.C9H7BIN2OP.C7H10N2O/c1-23(2)24(3,4)33-26(32-23)16-11-12-19-17(13-16)21(29-31(19)34(7)25)22-27-18-10-8-9-15(14-30(5)6)20(18)28-22;1-24(2)10-11-5-4-6-14-16(11)22-18(21-14)17-13-9-12(20)7-8-15(13)25(23-17)26(3)19;1-24(17)22-13-6-5-10(18)7-11(13)15(21-22)16-19-12-4-2-3-9(8-23)14(12)20-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-10(6-14-7-11(8)12)9-2-4-13-5-3-9;1-15(10)13-9-3-2-6(11)4-7(9)8(5-14)12-13;8-6-3-1-2-5(4-10)7(6)9/h8-13H,14H2,1-7H3,(H,27,28);4-9H,10H2,1-3H3,(H,21,22);2-7,23H,8H2,1H3,(H,19,20);1-8H3;2-7H,1H3;2-5H,1H3;1-3,10H,4,8-9H2
• InChIKey: KMTAVWKBXWOVBH-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 354.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 17
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2361.28
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159634036?

The IUPAC name of CID 159634036 (CID 159634036) is not available.

What is the SMILES notation for CID 159634036?

The canonical SMILES for CID 159634036 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.Cc1c(Br)cncc1-c1ccncc1.Nc1cccc(CO)c1N.[B]P(C)n1nc(-c2nc3c(CN(C)C)cccc3[nH]2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.[B]P(C)n1nc(-c2nc3c(CN(C)C)cccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(I)ccc21.[B]P(C)n1nc(C=O)c2cc(I)ccc21.

What is the InChIKey of CID 159634036?

The InChIKey is KMTAVWKBXWOVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30B2N5O2P.C18H18BIN5P.C16H13BIN4OP.C12H24B2O4.C11H9BrN2.C9H7BIN2OP.C7H10N2O/c1-23(2)24(3,4)33-26(32-23)16-11-12-19-17(13-16)21(29-31(19)34(7)25)22-27-18-10-8-9-15(14-30(5)6)20(18)28-22;1-24(2)10-11-5-4-6-14-16(11)22-18(21-14)17-13-9-12(20)7-8-15(13)25(23-17)26(3)19;1-24(17)22-13-6-5-10(18)7-11(13)15(21-22)16-19-12-4-2-3-9(8-23)14(12)20-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-8-10(6-14-7-11(8)12)9-2-4-13-5-3-9;1-15(10)13-9-3-2-6(11)4-7(9)8(5-14)12-13;8-6-3-1-2-5(4-10)7(6)9/h8-13H,14H2,1-7H3,(H,27,28);4-9H,10H2,1-3H3,(H,21,22);2-7,23H,8H2,1H3,(H,19,20);1-8H3;2-7H,1H3;2-5H,1H3;1-3,10H,4,8-9H2.

What are the key properties of CID 159634036?

CID 159634036 has a molecular weight of 2361.28 g/mol, XLogP of 19.96, 17 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159634036 is sourced from PubChem (CID 159634036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).