CID 159337472

C84H67B2N21OP2 — CID 159337472

About CID 159337472

CID 159337472 (PubChem CID 159337472) has the molecular formula C84H67B2N21OP2 and a molecular weight of 1470.18 g/mol.

Molecular Properties

• Compound Name: CID 159337472
• PubChem CID: 159337472
• Molecular Formula: C84H67B2N21OP2
• Molecular Weight: 1470.18 g/mol
• Exact Mass: 1469.55
• IUPAC Name: —
• SMILES: C.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(Cn4ccnc4)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.c1c[nH]cn1.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c(Cn7ccnc7)cccc6[nH]5)c4c3)cncc2c1
• InChI: InChI=1S/C28H21BN7P.C27H19N7.C25H19BN5OP.C3H4N2.CH4/c1-37(29)36-25-10-9-18(23-15-31-14-19-5-2-3-7-21(19)23)13-22(25)27(34-36)28-32-24-8-4-6-20(26(24)33-28)16-35-12-11-30-17-35;1-2-6-20-18(4-1)13-29-14-22(20)17-8-9-23-21(12-17)26(33-32-23)27-30-24-7-3-5-19(25(24)31-27)15-34-11-10-28-16-34;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;1-2-5-3-4-1;/h2-15,17H,16H2,1H3,(H,32,33);1-14,16H,15H2,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);1-3H,(H,4,5);1H4
• InChIKey: HYPPTZQWBKMPGP-UHFFFAOYSA-N
• XLogP: 17.86
• TPSA: 273.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1470.18
LogP ≤ 5	17.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

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 159337472?

The IUPAC name of CID 159337472 (CID 159337472) is not available.

What is the SMILES notation for CID 159337472?

The canonical SMILES for CID 159337472 is C.[B]P(C)n1nc(-c2nc3c(CO)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.[B]P(C)n1nc(-c2nc3c(Cn4ccnc4)cccc3[nH]2)c2cc(-c3cncc4ccccc34)ccc21.c1c[nH]cn1.c1ccc2c(-c3ccc4[nH]nc(-c5nc6c(Cn7ccnc7)cccc6[nH]5)c4c3)cncc2c1.

What is the InChIKey of CID 159337472?

The InChIKey is HYPPTZQWBKMPGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21BN7P.C27H19N7.C25H19BN5OP.C3H4N2.CH4/c1-37(29)36-25-10-9-18(23-15-31-14-19-5-2-3-7-21(19)23)13-22(25)27(34-36)28-32-24-8-4-6-20(26(24)33-28)16-35-12-11-30-17-35;1-2-6-20-18(4-1)13-29-14-22(20)17-8-9-23-21(12-17)26(33-32-23)27-30-24-7-3-5-19(25(24)31-27)15-34-11-10-28-16-34;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;1-2-5-3-4-1;/h2-15,17H,16H2,1H3,(H,32,33);1-14,16H,15H2,(H,30,31)(H,32,33);2-13,32H,14H2,1H3,(H,28,29);1-3H,(H,4,5);1H4.

What are the key properties of CID 159337472?

CID 159337472 has a molecular weight of 1470.18 g/mol, XLogP of 17.86, 13 rotatable bonds, 6 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159337472 is sourced from PubChem (CID 159337472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).