CID 177210554

C55H76BClF4N7O3 — CID 177210554

IUPAC—
SMILESCC(=O)CNN.CCCCCCOC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCc4ccccc4)c3c2=O)c1C
InChIInChI=1S/C43H46ClF4N5O.C7H16O.C3H8N2O.C2H6B/c1-5-9-34(49)38-26(4)37(13-12-33(38)44)53-41(32(25(2)3)22-28-20-30(45)23-31(46)21-28)52-40-39(42(53)54)36(50-19-16-27-10-7-6-8-11-27)24-35(51-40)29-14-17-43(47,48)18-15-29;1-3-4-5-6-7-8-2;1-3(6)2-5-4;1-3-2/h6-8,10-13,20-21,23-25,29,32,49H,5,9,14-19,22H2,1-4H3,(H,50,51);3-7H2,1-2H3;5H,2,4H2,1H3;1-2H3/b49-34+;;;
InChIKeyOXMNSQDWKMANED-NXYFGBPSSA-N
MW1005.52 g/mol
LogP13.16
Rot. Bonds20

About CID 177210554

CID 177210554 (PubChem CID 177210554) has the molecular formula C55H76BClF4N7O3 and a molecular weight of 1005.52 g/mol.

Molecular Properties

Compound NameCID 177210554
PubChem CID177210554
Molecular FormulaC55H76BClF4N7O3
Molecular Weight1005.52 g/mol
Exact Mass1004.57
IUPAC Name—
SMILESCC(=O)CNN.CCCCCCOC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCc4ccccc4)c3c2=O)c1C
InChIInChI=1S/C43H46ClF4N5O.C7H16O.C3H8N2O.C2H6B/c1-5-9-34(49)38-26(4)37(13-12-33(38)44)53-41(32(25(2)3)22-28-20-30(45)23-31(46)21-28)52-40-39(42(53)54)36(50-19-16-27-10-7-6-8-11-27)24-35(51-40)29-14-17-43(47,48)18-15-29;1-3-4-5-6-7-8-2;1-3(6)2-5-4;1-3-2/h6-8,10-13,20-21,23-25,29,32,49H,5,9,14-19,22H2,1-4H3,(H,50,51);3-7H2,1-2H3;5H,2,4H2,1H3;1-2H3/b49-34+;;;
InChIKeyOXMNSQDWKMANED-NXYFGBPSSA-N
XLogP13.16
TPSA148.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.52
LogP ≤ 513.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 177210554?
The IUPAC name of CID 177210554 (CID 177210554) is not available.
What is the SMILES notation for CID 177210554?
The canonical SMILES for CID 177210554 is CC(=O)CNN.CCCCCCOC.C[B]C.[H]/N=C(\CCC)c1c(Cl)ccc(-n2c(C(Cc3cc(F)cc(F)c3)C(C)C)nc3nc(C4CCC(F)(F)CC4)cc(NCCc4ccccc4)c3c2=O)c1C.
What is the InChIKey of CID 177210554?
The InChIKey is OXMNSQDWKMANED-NXYFGBPSSA-N. The full InChI is InChI=1S/C43H46ClF4N5O.C7H16O.C3H8N2O.C2H6B/c1-5-9-34(49)38-26(4)37(13-12-33(38)44)53-41(32(25(2)3)22-28-20-30(45)23-31(46)21-28)52-40-39(42(53)54)36(50-19-16-27-10-7-6-8-11-27)24-35(51-40)29-14-17-43(47,48)18-15-29;1-3-4-5-6-7-8-2;1-3(6)2-5-4;1-3-2/h6-8,10-13,20-21,23-25,29,32,49H,5,9,14-19,22H2,1-4H3,(H,50,51);3-7H2,1-2H3;5H,2,4H2,1H3;1-2H3/b49-34+;;;.
What are the key properties of CID 177210554?
CID 177210554 has a molecular weight of 1005.52 g/mol, XLogP of 13.16, 20 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177210554 is sourced from PubChem (CID 177210554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).