CID 135985332

C48H64BN5O12P — CID 135985332

About CID 135985332

CID 135985332 (PubChem CID 135985332) has the molecular formula C48H64BN5O12P and a molecular weight of 944.85 g/mol.

Molecular Properties

• Compound Name: CID 135985332
• PubChem CID: 135985332
• Molecular Formula: C48H64BN5O12P
• Molecular Weight: 944.85 g/mol
• Exact Mass: 944.44
• IUPAC Name: —
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](OC(=O)COC(=O)CCC(=O)N[B]P)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(C)CC2)N=5)=N\C1=O
• InChI: InChI=1S/C48H64BN5O12P/c1-23-16-21-64-47(9)45(61)36-34-35(41(59)30(8)44(36)66-47)42(60)39(38-37(34)51-48(52-38)17-19-54(10)20-18-48)50-46(62)25(3)13-11-12-24(2)43(29(7)40(58)28(6)27(5)26(23)4)65-33(57)22-63-32(56)15-14-31(55)53-49-67/h11-13,16,21,23-24,26-29,40,43,51,58-60H,14-15,17-20,22,67H2,1-10H3,(H,53,55)/b12-11+,21-16+,25-13-,50-39-/t23-,24-,26+,27+,28-,29-,40-,43-,47-/m0/s1
• InChIKey: VMCOLEPRJMVZOD-UOTKQJGRSA-N
• XLogP: 4.45
• TPSA: 234.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	944.85
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 135985332?

The IUPAC name of CID 135985332 (CID 135985332) is not available.

What is the SMILES notation for CID 135985332?

The canonical SMILES for CID 135985332 is C/C1=C/C=C/[C@H](C)[C@H](OC(=O)COC(=O)CCC(=O)N[B]P)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(C)CC2)N=5)=N\C1=O.

What is the InChIKey of CID 135985332?

The InChIKey is VMCOLEPRJMVZOD-UOTKQJGRSA-N. The full InChI is InChI=1S/C48H64BN5O12P/c1-23-16-21-64-47(9)45(61)36-34-35(41(59)30(8)44(36)66-47)42(60)39(38-37(34)51-48(52-38)17-19-54(10)20-18-48)50-46(62)25(3)13-11-12-24(2)43(29(7)40(58)28(6)27(5)26(23)4)65-33(57)22-63-32(56)15-14-31(55)53-49-67/h11-13,16,21,23-24,26-29,40,43,51,58-60H,14-15,17-20,22,67H2,1-10H3,(H,53,55)/b12-11+,21-16+,25-13-,50-39-/t23-,24-,26+,27+,28-,29-,40-,43-,47-/m0/s1.

What are the key properties of CID 135985332?

CID 135985332 has a molecular weight of 944.85 g/mol, XLogP of 4.45, 7 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 135985332 is sourced from PubChem (CID 135985332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).