CID 139038314

C86H66Cl6N8O3Zn — CID 139038314

IUPAC—
SMILESC=CCc1cc(CC=C)c(OCCCc2cccnc2)c(-[c+]2c3ccc([n-]3)[c+]3c4ccc([cH-]c5ccc([n-]5)[c+](c5ccc2[n-]5)c2ccccc2c2ccc(cc2)c2ccc5ccc6ccc(nc6c5n2)c2ccc(cc2)c2ccccc23)[n-]4)c1OCCCc1cccnc1.ClC(Cl)Cl.ClC(Cl)Cl.O.[Zn+2]
InChIInChI=1S/C84H62N8O2.2CHCl3.H2O.Zn/c1-3-13-61-49-62(14-4-2)84(94-48-12-18-54-16-10-46-86-52-54)80(83(61)93-47-11-17-53-15-9-45-85-51-53)79-75-43-41-73(89-75)77-67-21-7-5-19-65(67)55-23-27-57(28-24-55)69-37-33-59-31-32-60-34-38-70(92-82(60)81(59)91-69)58-29-25-56(26-30-58)66-20-6-8-22-68(66)78(74-42-44-76(79)90-74)72-40-36-64(88-72)50-63-35-39-71(77)87-63;2*2-1(3)4;;/h3-10,15-16,19-46,49-52H,1-2,11-14,17-18,47-48H2;2*1H;1H2;/q-2;;;;+2
InChIKeyDBALGQPBLWTUQD-UHFFFAOYSA-N
MW1537.63 g/mol
LogP22.60
Rot. Bonds15

About CID 139038314

CID 139038314 (PubChem CID 139038314) has the molecular formula C86H66Cl6N8O3Zn and a molecular weight of 1537.63 g/mol.

Molecular Properties

Compound NameCID 139038314
PubChem CID139038314
Molecular FormulaC86H66Cl6N8O3Zn
Molecular Weight1537.63 g/mol
Exact Mass1532.27
IUPAC Name—
SMILESC=CCc1cc(CC=C)c(OCCCc2cccnc2)c(-[c+]2c3ccc([n-]3)[c+]3c4ccc([cH-]c5ccc([n-]5)[c+](c5ccc2[n-]5)c2ccccc2c2ccc(cc2)c2ccc5ccc6ccc(nc6c5n2)c2ccc(cc2)c2ccccc23)[n-]4)c1OCCCc1cccnc1.ClC(Cl)Cl.ClC(Cl)Cl.O.[Zn+2]
InChIInChI=1S/C84H62N8O2.2CHCl3.H2O.Zn/c1-3-13-61-49-62(14-4-2)84(94-48-12-18-54-16-10-46-86-52-54)80(83(61)93-47-11-17-53-15-9-45-85-51-53)79-75-43-41-73(89-75)77-67-21-7-5-19-65(67)55-23-27-57(28-24-55)69-37-33-59-31-32-60-34-38-70(92-82(60)81(59)91-69)58-29-25-56(26-30-58)66-20-6-8-22-68(66)78(74-42-44-76(79)90-74)72-40-36-64(88-72)50-63-35-39-71(77)87-63;2*2-1(3)4;;/h3-10,15-16,19-46,49-52H,1-2,11-14,17-18,47-48H2;2*1H;1H2;/q-2;;;;+2
InChIKeyDBALGQPBLWTUQD-UHFFFAOYSA-N
XLogP22.60
TPSA157.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001537.63
LogP ≤ 522.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 139038314?
The IUPAC name of CID 139038314 (CID 139038314) is not available.
What is the SMILES notation for CID 139038314?
The canonical SMILES for CID 139038314 is C=CCc1cc(CC=C)c(OCCCc2cccnc2)c(-[c+]2c3ccc([n-]3)[c+]3c4ccc([cH-]c5ccc([n-]5)[c+](c5ccc2[n-]5)c2ccccc2c2ccc(cc2)c2ccc5ccc6ccc(nc6c5n2)c2ccc(cc2)c2ccccc23)[n-]4)c1OCCCc1cccnc1.ClC(Cl)Cl.ClC(Cl)Cl.O.[Zn+2].
What is the InChIKey of CID 139038314?
The InChIKey is DBALGQPBLWTUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H62N8O2.2CHCl3.H2O.Zn/c1-3-13-61-49-62(14-4-2)84(94-48-12-18-54-16-10-46-86-52-54)80(83(61)93-47-11-17-53-15-9-45-85-51-53)79-75-43-41-73(89-75)77-67-21-7-5-19-65(67)55-23-27-57(28-24-55)69-37-33-59-31-32-60-34-38-70(92-82(60)81(59)91-69)58-29-25-56(26-30-58)66-20-6-8-22-68(66)78(74-42-44-76(79)90-74)72-40-36-64(88-72)50-63-35-39-71(77)87-63;2*2-1(3)4;;/h3-10,15-16,19-46,49-52H,1-2,11-14,17-18,47-48H2;2*1H;1H2;/q-2;;;;+2.
What are the key properties of CID 139038314?
CID 139038314 has a molecular weight of 1537.63 g/mol, XLogP of 22.60, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139038314 is sourced from PubChem (CID 139038314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).