CID 172598064

C58H79BN10O12P2S — CID 172598064

IUPAC—
SMILESCC.N/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)Cc2ccccc21
InChIInChI=1S/C31H40BN6O7PS.C25H33N4O5P.C2H6/c32-38(34)30-22-10-4-3-9-21(22)20-37(24-12-6-5-11-23(24)29(30)33)27(40)13-15-35-26(39)14-16-36-28(41)19-25(31(36)42)47-18-8-2-1-7-17-45-46(43)44;26-24-19-10-4-3-9-18(19)17-29(21-12-6-5-11-20(21)25(24)27)23(31)14-13-22(30)28-15-7-1-2-8-16-34-35(32)33;1-2/h3-6,9-12,25,43-44H,1-2,7-8,13-20,33-34H2,(H,35,39);3-6,9-12,32-33H,1-2,7-8,13-17,26-27H2,(H,28,30);1-2H3/b30-29-;25-24-;
InChIKeyMKEZURCJHBGABG-ZCJMEVMISA-N
MW1213.15 g/mol
LogP6.11
Rot. Bonds27

About CID 172598064

CID 172598064 (PubChem CID 172598064) has the molecular formula C58H79BN10O12P2S and a molecular weight of 1213.15 g/mol.

Molecular Properties

Compound NameCID 172598064
PubChem CID172598064
Molecular FormulaC58H79BN10O12P2S
Molecular Weight1213.15 g/mol
Exact Mass1212.52
IUPAC Name—
SMILESCC.N/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)Cc2ccccc21
InChIInChI=1S/C31H40BN6O7PS.C25H33N4O5P.C2H6/c32-38(34)30-22-10-4-3-9-21(22)20-37(24-12-6-5-11-23(24)29(30)33)27(40)13-15-35-26(39)14-16-36-28(41)19-25(31(36)42)47-18-8-2-1-7-17-45-46(43)44;26-24-19-10-4-3-9-18(19)17-29(21-12-6-5-11-20(21)25(24)27)23(31)14-13-22(30)28-15-7-1-2-8-16-34-35(32)33;1-2/h3-6,9-12,25,43-44H,1-2,7-8,13-20,33-34H2,(H,35,39);3-6,9-12,32-33H,1-2,7-8,13-17,26-27H2,(H,28,30);1-2H3/b30-29-;25-24-;
InChIKeyMKEZURCJHBGABG-ZCJMEVMISA-N
XLogP6.11
TPSA342.90 Ų
H-Bond Donors10
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001213.15
LogP ≤ 56.11
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 172598064?
The IUPAC name of CID 172598064 (CID 172598064) is not available.
What is the SMILES notation for CID 172598064?
The canonical SMILES for CID 172598064 is CC.N/C1=C(\N)c2ccccc2N(C(=O)CCC(=O)NCCCCCCOP(O)O)Cc2ccccc21.[B]N(N)/C1=C(\N)c2ccccc2N(C(=O)CCNC(=O)CCN2C(=O)CC(SCCCCCCOP(O)O)C2=O)Cc2ccccc21.
What is the InChIKey of CID 172598064?
The InChIKey is MKEZURCJHBGABG-ZCJMEVMISA-N. The full InChI is InChI=1S/C31H40BN6O7PS.C25H33N4O5P.C2H6/c32-38(34)30-22-10-4-3-9-21(22)20-37(24-12-6-5-11-23(24)29(30)33)27(40)13-15-35-26(39)14-16-36-28(41)19-25(31(36)42)47-18-8-2-1-7-17-45-46(43)44;26-24-19-10-4-3-9-18(19)17-29(21-12-6-5-11-20(21)25(24)27)23(31)14-13-22(30)28-15-7-1-2-8-16-34-35(32)33;1-2/h3-6,9-12,25,43-44H,1-2,7-8,13-20,33-34H2,(H,35,39);3-6,9-12,32-33H,1-2,7-8,13-17,26-27H2,(H,28,30);1-2H3/b30-29-;25-24-;.
What are the key properties of CID 172598064?
CID 172598064 has a molecular weight of 1213.15 g/mol, XLogP of 6.11, 27 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172598064 is sourced from PubChem (CID 172598064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).