CID 172597997

C65H85BN10O12P2S — CID 172597997

IUPAC—
SMILESCC.N/C1=C(\NCc2ccccc2)c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)c2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21
InChIInChI=1S/C38H46N5O7PS.C25H33BN5O5P.C2H6/c39-36-30-16-8-9-17-31(30)43(26-28-14-6-7-15-29(28)37(36)41-25-27-12-4-3-5-13-27)34(45)18-20-40-33(44)19-21-42-35(46)24-32(38(42)47)52-23-11-2-1-10-22-50-51(48)49;26-31(28)25-19-10-4-3-9-18(19)17-30(21-12-6-5-11-20(21)24(25)27)23(33)14-13-22(32)29-15-7-1-2-8-16-36-37(34)35;1-2/h3-9,12-17,32,41,48-49H,1-2,10-11,18-26,39H2,(H,40,44);3-6,9-12,34-35H,1-2,7-8,13-17,27-28H2,(H,29,32);1-2H3/b37-36-;25-24-;
InChIKeyFEHKIANNLDLIBL-RVXXVNIRSA-N
MW1303.28 g/mol
LogP7.94
Rot. Bonds30

About CID 172597997

CID 172597997 (PubChem CID 172597997) has the molecular formula C65H85BN10O12P2S and a molecular weight of 1303.28 g/mol.

Molecular Properties

Compound NameCID 172597997
PubChem CID172597997
Molecular FormulaC65H85BN10O12P2S
Molecular Weight1303.28 g/mol
Exact Mass1302.56
IUPAC Name—
SMILESCC.N/C1=C(\NCc2ccccc2)c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)c2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21
InChIInChI=1S/C38H46N5O7PS.C25H33BN5O5P.C2H6/c39-36-30-16-8-9-17-31(30)43(26-28-14-6-7-15-29(28)37(36)41-25-27-12-4-3-5-13-27)34(45)18-20-40-33(44)19-21-42-35(46)24-32(38(42)47)52-23-11-2-1-10-22-50-51(48)49;26-31(28)25-19-10-4-3-9-18(19)17-30(21-12-6-5-11-20(21)24(25)27)23(33)14-13-22(32)29-15-7-1-2-8-16-36-37(34)35;1-2/h3-9,12-17,32,41,48-49H,1-2,10-11,18-26,39H2,(H,40,44);3-6,9-12,34-35H,1-2,7-8,13-17,27-28H2,(H,29,32);1-2H3/b37-36-;25-24-;
InChIKeyFEHKIANNLDLIBL-RVXXVNIRSA-N
XLogP7.94
TPSA328.91 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001303.28
LogP ≤ 57.94
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1018

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172597997?
The IUPAC name of CID 172597997 (CID 172597997) is not available.
What is the SMILES notation for CID 172597997?
The canonical SMILES for CID 172597997 is CC.N/C1=C(\NCc2ccccc2)c2ccccc2CN(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)c2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21.
What is the InChIKey of CID 172597997?
The InChIKey is FEHKIANNLDLIBL-RVXXVNIRSA-N. The full InChI is InChI=1S/C38H46N5O7PS.C25H33BN5O5P.C2H6/c39-36-30-16-8-9-17-31(30)43(26-28-14-6-7-15-29(28)37(36)41-25-27-12-4-3-5-13-27)34(45)18-20-40-33(44)19-21-42-35(46)24-32(38(42)47)52-23-11-2-1-10-22-50-51(48)49;26-31(28)25-19-10-4-3-9-18(19)17-30(21-12-6-5-11-20(21)24(25)27)23(33)14-13-22(32)29-15-7-1-2-8-16-36-37(34)35;1-2/h3-9,12-17,32,41,48-49H,1-2,10-11,18-26,39H2,(H,40,44);3-6,9-12,34-35H,1-2,7-8,13-17,27-28H2,(H,29,32);1-2H3/b37-36-;25-24-;.
What are the key properties of CID 172597997?
CID 172597997 has a molecular weight of 1303.28 g/mol, XLogP of 7.94, 30 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172597997 is sourced from PubChem (CID 172597997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).