CID 163881625

C78H71B6F7N18O32P6 — CID 163881625

About CID 163881625

CID 163881625 (PubChem CID 163881625) has the molecular formula C78H71B6F7N18O32P6 and a molecular weight of 2156.22 g/mol.

Molecular Properties

• Compound Name: CID 163881625
• PubChem CID: 163881625
• Molecular Formula: C78H71B6F7N18O32P6
• Molecular Weight: 2156.22 g/mol
• Exact Mass: 2156.34
• IUPAC Name: —
• SMILES: [B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)[nH]cnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)[nH]cnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)[nH]cnc43)C(O)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1
• InChI: InChI=1S/C26H23B2F3N6O10P2.2C26H24B2F2N6O11P2/c27-48(40)43-8-14-21(19(31)26(45-14)37-6-11(29)17-23(37)33-9-34-24(17)39)47-49(28,41)42-7-13-20(46-48)18(30)25(44-13)36-5-10-1-2-15(38)35-12-3-4-32-22(36)16(10)12;27-48(40)43-8-14-21(19(38)26(45-14)35-5-10-1-2-15(37)34-12-3-4-31-22(35)16(10)12)47-49(28,41)42-7-13-20(46-48)18(30)25(44-13)36-6-11(29)17-23(36)32-9-33-24(17)39;27-48(40)43-8-14-21(19(38)26(45-14)36-6-11(29)17-23(36)32-9-33-24(17)39)47-49(28,41)42-7-13-20(46-48)18(30)25(44-13)35-5-10-1-2-15(37)34-12-3-4-31-22(35)16(10)12/h3-6,9,13-14,18-21,25-26H,1-2,7-8H2,(H,35,38)(H,33,34,39);2*3-6,9,13-14,18-21,25-26,38H,1-2,7-8H2,(H,34,37)(H,32,33,39)/t13-,14-,18+,19?,20?,21+,25-,26-,48?,49?;13-,14-,18?,19+,20+,21?,25-,26-,48?,49?;13-,14-,18+,19?,20?,21+,25-,26-,48?,49?/m111/s1
• InChIKey: PNARVUGUQYPWTM-GNJFAVFKSA-N
• XLogP: 5.96
• TPSA: 601.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 44
• Rotatable Bonds: 6
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2156.22
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	44

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 163881625?

The IUPAC name of CID 163881625 (CID 163881625) is not available.

What is the SMILES notation for CID 163881625?

The canonical SMILES for CID 163881625 is [B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)[nH]cnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)[nH]cnc43)C(F)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](O)C2O1.[B]P1(=O)OC[C@H]2O[C@@H](n3cc(F)c4c(=O)[nH]cnc43)C(O)[C@H]2OP([B])(=O)OC[C@H]2O[C@@H](n3cc4c5c(ccnc53)NC(=O)CC4)[C@@H](F)C2O1.

What is the InChIKey of CID 163881625?

The InChIKey is PNARVUGUQYPWTM-GNJFAVFKSA-N. The full InChI is InChI=1S/C26H23B2F3N6O10P2.2C26H24B2F2N6O11P2/c27-48(40)43-8-14-21(19(31)26(45-14)37-6-11(29)17-23(37)33-9-34-24(17)39)47-49(28,41)42-7-13-20(46-48)18(30)25(44-13)36-5-10-1-2-15(38)35-12-3-4-32-22(36)16(10)12;27-48(40)43-8-14-21(19(38)26(45-14)35-5-10-1-2-15(37)34-12-3-4-31-22(35)16(10)12)47-49(28,41)42-7-13-20(46-48)18(30)25(44-13)36-6-11(29)17-23(36)32-9-33-24(17)39;27-48(40)43-8-14-21(19(38)26(45-14)36-6-11(29)17-23(36)32-9-33-24(17)39)47-49(28,41)42-7-13-20(46-48)18(30)25(44-13)35-5-10-1-2-15(37)34-12-3-4-31-22(35)16(10)12/h3-6,9,13-14,18-21,25-26H,1-2,7-8H2,(H,35,38)(H,33,34,39);2*3-6,9,13-14,18-21,25-26,38H,1-2,7-8H2,(H,34,37)(H,32,33,39)/t13-,14-,18+,19?,20?,21+,25-,26-,48?,49?;13-,14-,18?,19+,20+,21?,25-,26-,48?,49?;13-,14-,18+,19?,20?,21+,25-,26-,48?,49?/m111/s1.

What are the key properties of CID 163881625?

CID 163881625 has a molecular weight of 2156.22 g/mol, XLogP of 5.96, 6 rotatable bonds, 8 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for CID 163881625 is sourced from PubChem (CID 163881625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).