CID 157318080

C116H128B3F12N18O13 — CID 157318080

IUPAC—
SMILESC.C.C.C.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C29H29BF3N4O4.C28H28BF3N5O3.C28H27BF3N4O4.C27H28F3N5O2.4CH4/c1-41-27(39)17-23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)18-34-26(35-25)16-20-6-8-22(9-7-20)28(40)36-12-14-37(15-13-36)30-19-38;30-28(31,32)23-17-34-26(35-24(23)10-9-20-3-1-2-4-22(20)16-25(33)39)15-19-5-7-21(8-6-19)27(40)36-11-13-37(14-12-36)29-18-38;30-28(31,32)23-17-33-25(34-24(23)10-9-20-3-1-2-4-22(20)16-26(38)39)15-19-5-7-21(8-6-19)27(40)35-11-13-36(14-12-35)29-18-37;28-27(29,30)22-17-33-25(34-23(22)10-9-19-3-1-2-4-21(19)16-24(31)36)15-18-5-7-20(8-6-18)26(37)35-13-11-32-12-14-35;;;;/h2-9,18-19H,10-17H2,1H3;1-8,17-18H,9-16H2,(H2,33,39);1-8,17-18H,9-16H2,(H,38,39);1-8,17,32H,9-16H2,(H2,31,36);4*1H4
InChIKeyVLDFLANDUIWSEA-UHFFFAOYSA-N
MW2242.82 g/mol
LogP14.18
Rot. Bonds38

About CID 157318080

CID 157318080 (PubChem CID 157318080) has the molecular formula C116H128B3F12N18O13 and a molecular weight of 2242.82 g/mol.

Molecular Properties

Compound NameCID 157318080
PubChem CID157318080
Molecular FormulaC116H128B3F12N18O13
Molecular Weight2242.82 g/mol
Exact Mass2242.00
IUPAC Name—
SMILESC.C.C.C.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)CC1
InChIInChI=1S/C29H29BF3N4O4.C28H28BF3N5O3.C28H27BF3N4O4.C27H28F3N5O2.4CH4/c1-41-27(39)17-23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)18-34-26(35-25)16-20-6-8-22(9-7-20)28(40)36-12-14-37(15-13-36)30-19-38;30-28(31,32)23-17-34-26(35-24(23)10-9-20-3-1-2-4-22(20)16-25(33)39)15-19-5-7-21(8-6-19)27(40)36-11-13-37(14-12-36)29-18-38;30-28(31,32)23-17-33-25(34-24(23)10-9-20-3-1-2-4-22(20)16-26(38)39)15-19-5-7-21(8-6-19)27(40)35-11-13-36(14-12-35)29-18-37;28-27(29,30)22-17-33-25(34-23(22)10-9-19-3-1-2-4-21(19)16-24(31)36)15-18-5-7-20(8-6-18)26(37)35-13-11-32-12-14-35;;;;/h2-9,18-19H,10-17H2,1H3;1-8,17-18H,9-16H2,(H2,33,39);1-8,17-18H,9-16H2,(H,38,39);1-8,17,32H,9-16H2,(H2,31,36);4*1H4
InChIKeyVLDFLANDUIWSEA-UHFFFAOYSA-N
XLogP14.18
TPSA407.10 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds38
Heavy Atoms162
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002242.82
LogP ≤ 514.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157318080?
The IUPAC name of CID 157318080 (CID 157318080) is not available.
What is the SMILES notation for CID 157318080?
The canonical SMILES for CID 157318080 is C.C.C.C.COC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Cc2ccc(C(=O)N3CCNCC3)cc2)ncc1C(F)(F)F.O=C[B]N1CCN(C(=O)c2ccc(Cc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cc2)CC1.
What is the InChIKey of CID 157318080?
The InChIKey is VLDFLANDUIWSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BF3N4O4.C28H28BF3N5O3.C28H27BF3N4O4.C27H28F3N5O2.4CH4/c1-41-27(39)17-23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)18-34-26(35-25)16-20-6-8-22(9-7-20)28(40)36-12-14-37(15-13-36)30-19-38;30-28(31,32)23-17-34-26(35-24(23)10-9-20-3-1-2-4-22(20)16-25(33)39)15-19-5-7-21(8-6-19)27(40)36-11-13-37(14-12-36)29-18-38;30-28(31,32)23-17-33-25(34-24(23)10-9-20-3-1-2-4-22(20)16-26(38)39)15-19-5-7-21(8-6-19)27(40)35-11-13-36(14-12-35)29-18-37;28-27(29,30)22-17-33-25(34-23(22)10-9-19-3-1-2-4-21(19)16-24(31)36)15-18-5-7-20(8-6-18)26(37)35-13-11-32-12-14-35;;;;/h2-9,18-19H,10-17H2,1H3;1-8,17-18H,9-16H2,(H2,33,39);1-8,17-18H,9-16H2,(H,38,39);1-8,17,32H,9-16H2,(H2,31,36);4*1H4.
What are the key properties of CID 157318080?
CID 157318080 has a molecular weight of 2242.82 g/mol, XLogP of 14.18, 38 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157318080 is sourced from PubChem (CID 157318080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).