CID 162112123

C82H151B4ClN7O16P5Si — CID 162112123

About CID 162112123

CID 162112123 (PubChem CID 162112123) has the molecular formula C82H151B4ClN7O16P5Si and a molecular weight of 1752.80 g/mol.

Molecular Properties

• Compound Name: CID 162112123
• PubChem CID: 162112123
• Molecular Formula: C82H151B4ClN7O16P5Si
• Molecular Weight: 1752.80 g/mol
• Exact Mass: 1751.97
• IUPAC Name: —
• SMILES: [B][C@H]1CC(O)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCO)N(C(C)C)C(C)C)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCOP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C(C)C)C(C)C)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(C)C)C(C)C)[C@@H](CC)O1.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C
• InChI: InChI=1S/C30H47BNO4PSi.C23H46BN3O5P2.C14H29BNO4P.C9H18ClN2OP.C6H11BO2/c1-9-27-28(22-29(31)35-27)36-37(32(23(2)3)24(4)5)33-20-21-34-38(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26;1-11-21-22(16-23(24)31-21)32-34(27(19(6)7)20(8)9)30-15-14-29-33(28-13-12-25-10)26(17(2)3)18(4)5;1-6-12-13(9-14(15)19-12)20-21(18-8-7-17)16(10(2)3)11(4)5;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-2-5-4(8)3-6(7)9-5/h10-19,23-24,27-29H,9,20-22H2,1-8H3;17-23H,11-16H2,1-9H3;10-14,17H,6-9H2,1-5H3;8-9H,6-7H2,1-4H3;4-6,8H,2-3H2,1H3/t27-,28?,29-,37?;21-,22?,23-,33?,34?;12-,13?,14-,21?;;4?,5-,6-/m111.1/s1
• InChIKey: DMXBPUQMPLGBOG-NDEAPSLBSA-N
• XLogP: 17.70
• TPSA: 194.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 21
• Rotatable Bonds: 46
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1752.80
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 162112123?

The IUPAC name of CID 162112123 (CID 162112123) is not available.

What is the SMILES notation for CID 162112123?

The canonical SMILES for CID 162112123 is [B][C@H]1CC(O)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCO)N(C(C)C)C(C)C)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCOP(OCC[N+]#[C-])N(C(C)C)C(C)C)N(C(C)C)C(C)C)[C@@H](CC)O1.[B][C@H]1CC(OP(OCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N(C(C)C)C(C)C)[C@@H](CC)O1.[C-]#[N+]CCOP(Cl)N(C(C)C)C(C)C.

What is the InChIKey of CID 162112123?

The InChIKey is DMXBPUQMPLGBOG-NDEAPSLBSA-N. The full InChI is InChI=1S/C30H47BNO4PSi.C23H46BN3O5P2.C14H29BNO4P.C9H18ClN2OP.C6H11BO2/c1-9-27-28(22-29(31)35-27)36-37(32(23(2)3)24(4)5)33-20-21-34-38(30(6,7)8,25-16-12-10-13-17-25)26-18-14-11-15-19-26;1-11-21-22(16-23(24)31-21)32-34(27(19(6)7)20(8)9)30-15-14-29-33(28-13-12-25-10)26(17(2)3)18(4)5;1-6-12-13(9-14(15)19-12)20-21(18-8-7-17)16(10(2)3)11(4)5;1-8(2)12(9(3)4)14(10)13-7-6-11-5;1-2-5-4(8)3-6(7)9-5/h10-19,23-24,27-29H,9,20-22H2,1-8H3;17-23H,11-16H2,1-9H3;10-14,17H,6-9H2,1-5H3;8-9H,6-7H2,1-4H3;4-6,8H,2-3H2,1H3/t27-,28?,29-,37?;21-,22?,23-,33?,34?;12-,13?,14-,21?;;4?,5-,6-/m111.1/s1.

What are the key properties of CID 162112123?

CID 162112123 has a molecular weight of 1752.80 g/mol, XLogP of 17.70, 46 rotatable bonds, 2 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162112123 is sourced from PubChem (CID 162112123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).