CID 90352480

C70H96B2N4O23P — CID 90352480

About CID 90352480

CID 90352480 (PubChem CID 90352480) has the molecular formula C70H96B2N4O23P and a molecular weight of 1414.14 g/mol.

Molecular Properties

• Compound Name: CID 90352480
• PubChem CID: 90352480
• Molecular Formula: C70H96B2N4O23P
• Molecular Weight: 1414.14 g/mol
• Exact Mass: 1413.64
• IUPAC Name: —
• SMILES: CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](Oc3ccc(CCCN(Cc4ccccc4)C(=O)OCc4ccccc4)cc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@@H](C)CC)CC(C)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2N=[N+]=[N-])[C@@H]1P[B]B=O
• InChI: InChI=1S/C70H96B2N4O23P/c1-14-39(3)51-33-41(5)57(95-64-54(74-75-73)60(89-45(9)79)58(88-44(8)78)52(92-64)37-85-43(7)77)65(91-51)96-61-62(90-46(10)80)66(94-56(40(4)15-2)63(61)100-72-71-83)93-55-42(6)34-70(67(81)84-13,99-59(55)53-38-87-69(11,12)98-53)97-50-30-28-47(29-31-50)27-22-32-76(35-48-23-18-16-19-24-48)68(82)86-36-49-25-20-17-21-26-49/h16-21,23-26,28-31,39-42,51-66,100H,14-15,22,27,32-38H2,1-13H3/t39-,40-,41?,42+,51+,52?,53+,54+,55+,56?,57?,58+,59?,60?,61+,62?,63+,64+,65+,66-,70+/m0/s1
• InChIKey: HCFJGWAYUKKHHK-JCSDBKBUSA-N
• XLogP: 9.40
• TPSA: 319.17 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 31
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1414.14
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 90352480?

The IUPAC name of CID 90352480 (CID 90352480) is not available.

What is the SMILES notation for CID 90352480?

The canonical SMILES for CID 90352480 is CC[C@H](C)C1O[C@H](O[C@H]2C([C@H]3COC(C)(C)O3)O[C@@](Oc3ccc(CCCN(Cc4ccccc4)C(=O)OCc4ccccc4)cc3)(C(=O)OC)C[C@H]2C)C(OC(C)=O)[C@@H](O[C@H]2O[C@@H]([C@@H](C)CC)CC(C)C2O[C@H]2OC(COC(C)=O)[C@@H](OC(C)=O)C(OC(C)=O)[C@H]2N=[N+]=[N-])[C@@H]1P[B]B=O.

What is the InChIKey of CID 90352480?

The InChIKey is HCFJGWAYUKKHHK-JCSDBKBUSA-N. The full InChI is InChI=1S/C70H96B2N4O23P/c1-14-39(3)51-33-41(5)57(95-64-54(74-75-73)60(89-45(9)79)58(88-44(8)78)52(92-64)37-85-43(7)77)65(91-51)96-61-62(90-46(10)80)66(94-56(40(4)15-2)63(61)100-72-71-83)93-55-42(6)34-70(67(81)84-13,99-59(55)53-38-87-69(11,12)98-53)97-50-30-28-47(29-31-50)27-22-32-76(35-48-23-18-16-19-24-48)68(82)86-36-49-25-20-17-21-26-49/h16-21,23-26,28-31,39-42,51-66,100H,14-15,22,27,32-38H2,1-13H3/t39-,40-,41?,42+,51+,52?,53+,54+,55+,56?,57?,58+,59?,60?,61+,62?,63+,64+,65+,66-,70+/m0/s1.

What are the key properties of CID 90352480?

CID 90352480 has a molecular weight of 1414.14 g/mol, XLogP of 9.40, 31 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for CID 90352480 is sourced from PubChem (CID 90352480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).