CID 159789987

C62H69BN7O11P — CID 159789987

About CID 159789987

CID 159789987 (PubChem CID 159789987) has the molecular formula C62H69BN7O11P and a molecular weight of 1131.06 g/mol.

Molecular Properties

• Compound Name: CID 159789987
• PubChem CID: 159789987
• Molecular Formula: C62H69BN7O11P
• Molecular Weight: 1131.06 g/mol
• Exact Mass: 1130.49
• IUPAC Name: —
• SMILES: COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN8C(=O)C=CC8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@]3(C)C2)cc1.[2H]P[B]
• InChI: InChI=1S/C62H67N7O11.BH2P/c1-37(2)58(66-55(71)12-9-8-10-23-67-56(72)21-22-57(67)73)51(70)27-39(4)59(74)65-44-17-13-40(14-18-44)42-28-45-33-63-49-31-54(53(78-7)29-48(49)60(75)68(45)34-42)80-25-11-24-79-52-30-50-47(26-38(52)3)61(76)69-35-43(32-62(69,5)36-64-50)41-15-19-46(77-6)20-16-41;1-2/h13-22,26,29-31,33-37,39,45,58H,8-12,23-25,27-28,32H2,1-7H3,(H,65,74)(H,66,71);2H2/t39-,45+,58+,62+;/m1./s1/i;2D
• InChIKey: OHFLWVMTHMXGGN-NHZQUNJHSA-N
• XLogP: 9.30
• TPSA: 214.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 23
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1131.06
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159789987?

The IUPAC name of CID 159789987 (CID 159789987) is not available.

What is the SMILES notation for CID 159789987?

The canonical SMILES for CID 159789987 is COc1ccc(C2=CN3C(=O)c4cc(C)c(OCCCOc5cc6c(cc5OC)C(=O)N5C=C(c7ccc(NC(=O)[C@H](C)CC(=O)[C@@H](NC(=O)CCCCCN8C(=O)C=CC8=O)C(C)C)cc7)C[C@H]5C=N6)cc4N=C[C@]3(C)C2)cc1.[2H]P[B].

What is the InChIKey of CID 159789987?

The InChIKey is OHFLWVMTHMXGGN-NHZQUNJHSA-N. The full InChI is InChI=1S/C62H67N7O11.BH2P/c1-37(2)58(66-55(71)12-9-8-10-23-67-56(72)21-22-57(67)73)51(70)27-39(4)59(74)65-44-17-13-40(14-18-44)42-28-45-33-63-49-31-54(53(78-7)29-48(49)60(75)68(45)34-42)80-25-11-24-79-52-30-50-47(26-38(52)3)61(76)69-35-43(32-62(69,5)36-64-50)41-15-19-46(77-6)20-16-41;1-2/h13-22,26,29-31,33-37,39,45,58H,8-12,23-25,27-28,32H2,1-7H3,(H,65,74)(H,66,71);2H2/t39-,45+,58+,62+;/m1./s1/i;2D.

What are the key properties of CID 159789987?

CID 159789987 has a molecular weight of 1131.06 g/mol, XLogP of 9.30, 23 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159789987 is sourced from PubChem (CID 159789987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).