CID 166979761

C48H53N31O14 — CID 166979761

IUPAC—
SMILESCC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)C1(CCCCCN=[N+]=[N-])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)C4C5%20)C6C7%19)C8C9%18)C%10C%11%17)C%12C%13%16)C%14C%153
InChIInChI=1S/C48H53N31O14/c1-47-48(5-3-2-4-6-50-51-49)78-19-74-32-30-70(43(74)90)15-66-28-26-62(39(66)86)11-58-24-22-54(35(58)82)7-52-21-23-56(33(52)80)9-60-25-27-64(37(60)84)13-68-29-31(72(41(68)88)17-76(47)45(78)92)73-18-77(47)46(93)79(48)20-75(32)44(91)71(30)16-67(28)40(87)63(26)12-59(24)36(83)55(22)8-53(21)34(81)57(23)10-61(25)38(85)65(27)14-69(29)42(73)89/h21-32H,2-20H2,1H3
InChIKeySJJSACYDPZSYKT-UHFFFAOYSA-N
MW1288.15 g/mol
LogP-3.98
Rot. Bonds6

About CID 166979761

CID 166979761 (PubChem CID 166979761) has the molecular formula C48H53N31O14 and a molecular weight of 1288.15 g/mol.

Molecular Properties

Compound NameCID 166979761
PubChem CID166979761
Molecular FormulaC48H53N31O14
Molecular Weight1288.15 g/mol
Exact Mass1287.44
IUPAC Name—
SMILESCC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)C1(CCCCCN=[N+]=[N-])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)C4C5%20)C6C7%19)C8C9%18)C%10C%11%17)C%12C%13%16)C%14C%153
InChIInChI=1S/C48H53N31O14/c1-47-48(5-3-2-4-6-50-51-49)78-19-74-32-30-70(43(74)90)15-66-28-26-62(39(66)86)11-58-24-22-54(35(58)82)7-52-21-23-56(33(52)80)9-60-25-27-64(37(60)84)13-68-29-31(72(41(68)88)17-76(47)45(78)92)73-18-77(47)46(93)79(48)20-75(32)44(91)71(30)16-67(28)40(87)63(26)12-59(24)36(83)55(22)8-53(21)34(81)57(23)10-61(25)38(85)65(27)14-69(29)42(73)89/h21-32H,2-20H2,1H3
InChIKeySJJSACYDPZSYKT-UHFFFAOYSA-N
XLogP-3.98
TPSA378.46 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001288.15
LogP ≤ 5-3.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 166979761?
The IUPAC name of CID 166979761 (CID 166979761) is not available.
What is the SMILES notation for CID 166979761?
The canonical SMILES for CID 166979761 is CC12N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15CN(C3=O)C1(CCCCCN=[N+]=[N-])N1CN3C(=O)N(CN%16C(=O)N(CN%17C(=O)N(CN%18C(=O)N(CN%19C(=O)N(CN%20C(=O)N(CN2C1=O)C4C5%20)C6C7%19)C8C9%18)C%10C%11%17)C%12C%13%16)C%14C%153.
What is the InChIKey of CID 166979761?
The InChIKey is SJJSACYDPZSYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H53N31O14/c1-47-48(5-3-2-4-6-50-51-49)78-19-74-32-30-70(43(74)90)15-66-28-26-62(39(66)86)11-58-24-22-54(35(58)82)7-52-21-23-56(33(52)80)9-60-25-27-64(37(60)84)13-68-29-31(72(41(68)88)17-76(47)45(78)92)73-18-77(47)46(93)79(48)20-75(32)44(91)71(30)16-67(28)40(87)63(26)12-59(24)36(83)55(22)8-53(21)34(81)57(23)10-61(25)38(85)65(27)14-69(29)42(73)89/h21-32H,2-20H2,1H3.
What are the key properties of CID 166979761?
CID 166979761 has a molecular weight of 1288.15 g/mol, XLogP of -3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166979761 is sourced from PubChem (CID 166979761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).