CID 158832359

C₈₇H₈₈B₂N₁₈OP₂ — CID 158832359

About CID 158832359

CID 158832359 (PubChem CID 158832359) has the molecular formula C₈₇H₈₈B₂N₁₈OP₂ and a molecular weight of 1485.36 g/mol.

Molecular Properties

• Compound Name: CID 158832359
• PubChem CID: 158832359
• Molecular Formula: C₈₇H₈₈B₂N₁₈OP₂
• Molecular Weight: 1485.36 g/mol
• Exact Mass: 1484.70
• IUPAC Name: —
• SMILES: C.CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCC.[B]P(C)n1nc(-c2nc3c(CN(CC)CC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21
• InChI: InChI=1S/C29H28BN6P.C28H26N6.C25H19BN5OP.C4H11N.CH4/c1-4-35(5-2)18-21-10-8-12-25-27(21)33-29(32-25)28-23-15-19(13-14-26(23)36(34-28)37(3)30)24-17-31-16-20-9-6-7-11-22(20)24;1-3-34(4-2)17-20-9-7-11-25-26(20)31-28(30-25)27-22-14-18(12-13-24(22)32-33-27)23-16-29-15-19-8-5-6-10-21(19)23;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-3-5-4-2;/h6-17H,4-5,18H2,1-3H3,(H,32,33);5-16H,3-4,17H2,1-2H3,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);5H,3-4H2,1-2H3;1H4
• InChIKey: ZYPPSCOCNBWRHT-UHFFFAOYSA-N
• XLogP: 19.26
• TPSA: 227.77 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 19
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1485.36
LogP ≤ 5	19.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

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 158832359?

The IUPAC name of CID 158832359 (CID 158832359) is not available.

What is the SMILES notation for CID 158832359?

The canonical SMILES for CID 158832359 is C.CCN(CC)Cc1cccc2[nH]c(-c3n[nH]c4ccc(-c5cncc6ccccc56)cc34)nc12.CCNCC.[B]P(C)n1nc(-c2nc3c(CN(CC)CC)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.

What is the InChIKey of CID 158832359?

The InChIKey is ZYPPSCOCNBWRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BN6P.C28H26N6.C25H19BN5OP.C4H11N.CH4/c1-4-35(5-2)18-21-10-8-12-25-27(21)33-29(32-25)28-23-15-19(13-14-26(23)36(34-28)37(3)30)24-17-31-16-20-9-6-7-11-22(20)24;1-3-34(4-2)17-20-9-7-11-25-26(20)31-28(30-25)27-22-14-18(12-13-24(22)32-33-27)23-16-29-15-19-8-5-6-10-21(19)23;1-33(26)31-22-10-9-15(20-13-27-12-16-5-2-3-7-18(16)20)11-19(22)24(30-31)25-28-21-8-4-6-17(14-32)23(21)29-25;1-3-5-4-2;/h6-17H,4-5,18H2,1-3H3,(H,32,33);5-16H,3-4,17H2,1-2H3,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);5H,3-4H2,1-2H3;1H4.

What are the key properties of CID 158832359?

CID 158832359 has a molecular weight of 1485.36 g/mol, XLogP of 19.26, 19 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158832359 is sourced from PubChem (CID 158832359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158832359 — identifiers, structure, computed properties (public domain)

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