CID 157307416

C184H127N19Ni4O6PS2- — CID 157307416

IUPAC—
SMILESCN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2[c-]c3c4c(ccc3o2)Nc2ccccc2N4[C-](c2ccccc2)c2ccccc2)c2ccccc21.Cc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4[c-]c5c(ccc6c7ccccc7n([PH+](c7ccccc7)c7ccccc7)c56)n4C)[c-]c23)n1.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)N(c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Ni+2].[Ni+3].[Ni+3].[Ni].[c-]1c(-n2c3[c-]c(-c4cccc5ocnc45)ccc3c3ccccc32)sc2ccc3c4ccccc4n([C-](c4ccccc4)c4ccccc4)c3c12
InChIInChI=1S/C47H34N7O.C47H34N4O2S.C46H26N3OS.C44H32N5O2P.4Ni/c1-50-28-34(44-47(50)51(2)29-48-44)32-22-24-39-41(26-32)53(40-21-13-12-20-38(40)52(39)3)43-27-33-42(55-43)25-23-36-46(33)54(37-19-11-10-18-35(37)49-36)45(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-46(2)36-20-12-13-21-37(36)47(3,51(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(52-45(34)53-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-54-41)38-26-49(4)28-48-38;1-3-12-29(13-4-1)45(30-14-5-2-6-15-30)49-39-20-10-8-17-34(39)36-24-25-42-37(46(36)49)27-43(51-42)48-38-19-9-7-16-33(38)35-23-22-31(26-40(35)48)32-18-11-21-41-44(32)47-28-50-41;1-29-25-30(2)48(45-29)40-28-50-44-37(40)27-42(51-44)47(31-15-7-4-8-16-31)41-26-36-38(46(41)3)24-23-35-34-21-13-14-22-39(34)49(43(35)36)52(32-17-9-5-10-18-32)33-19-11-6-12-20-33;;;;/h4-25,28-29,49H,1-3H3;5-22,24,26-28H,1-4H3;1-25,28H;4-25,28H,1-3H3;;;;/q-3;-2;-3;-2;;+2;2*+3/p+1
InChIKeyVKQZEIPEBFJKBB-UHFFFAOYSA-O
MW3030.05 g/mol
LogP44.54
Rot. Bonds22

About CID 157307416

CID 157307416 (PubChem CID 157307416) has the molecular formula C184H127N19Ni4O6PS2- and a molecular weight of 3030.05 g/mol.

Molecular Properties

Compound NameCID 157307416
PubChem CID157307416
Molecular FormulaC184H127N19Ni4O6PS2-
Molecular Weight3030.05 g/mol
Exact Mass3024.68
IUPAC Name—
SMILESCN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2[c-]c3c4c(ccc3o2)Nc2ccccc2N4[C-](c2ccccc2)c2ccccc2)c2ccccc21.Cc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4[c-]c5c(ccc6c7ccccc7n([PH+](c7ccccc7)c7ccccc7)c56)n4C)[c-]c23)n1.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)N(c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Ni+2].[Ni+3].[Ni+3].[Ni].[c-]1c(-n2c3[c-]c(-c4cccc5ocnc45)ccc3c3ccccc32)sc2ccc3c4ccccc4n([C-](c4ccccc4)c4ccccc4)c3c12
InChIInChI=1S/C47H34N7O.C47H34N4O2S.C46H26N3OS.C44H32N5O2P.4Ni/c1-50-28-34(44-47(50)51(2)29-48-44)32-22-24-39-41(26-32)53(40-21-13-12-20-38(40)52(39)3)43-27-33-42(55-43)25-23-36-46(33)54(37-19-11-10-18-35(37)49-36)45(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-46(2)36-20-12-13-21-37(36)47(3,51(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(52-45(34)53-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-54-41)38-26-49(4)28-48-38;1-3-12-29(13-4-1)45(30-14-5-2-6-15-30)49-39-20-10-8-17-34(39)36-24-25-42-37(46(36)49)27-43(51-42)48-38-19-9-7-16-33(38)35-23-22-31(26-40(35)48)32-18-11-21-41-44(32)47-28-50-41;1-29-25-30(2)48(45-29)40-28-50-44-37(40)27-42(51-44)47(31-15-7-4-8-16-31)41-26-36-38(46(41)3)24-23-35-34-21-13-14-22-39(34)49(43(35)36)52(32-17-9-5-10-18-32)33-19-11-6-12-20-33;;;;/h4-25,28-29,49H,1-3H3;5-22,24,26-28H,1-4H3;1-25,28H;4-25,28H,1-3H3;;;;/q-3;-2;-3;-2;;+2;2*+3/p+1
InChIKeyVKQZEIPEBFJKBB-UHFFFAOYSA-O
XLogP44.54
TPSA203.16 Ų
H-Bond Donors1
H-Bond Acceptors25
Rotatable Bonds22
Heavy Atoms216
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003030.05
LogP ≤ 544.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze CID 157307416 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 157307416?
The IUPAC name of CID 157307416 (CID 157307416) is not available.
What is the SMILES notation for CID 157307416?
The canonical SMILES for CID 157307416 is CN1c2ccc(-c3cn(C)c4c3[n-]c[n+]4C)[c-]c2N(c2[c-]c3c4c(ccc3o2)Nc2ccccc2N4[C-](c2ccccc2)c2ccccc2)c2ccccc21.Cc1cc(C)n(-c2coc3oc(N(c4ccccc4)c4[c-]c5c(ccc6c7ccccc7n([PH+](c7ccccc7)c7ccccc7)c56)n4C)[c-]c23)n1.Cn1cnc(-c2csc3cc4c5ccccc5n(-c5[c-]c6c7c(oc6o5)C(C)(C)c5ccccc5C7(C)N(c5ccccc5)c5ccccc5)c4[c-]c23)c1.[Ni+2].[Ni+3].[Ni+3].[Ni].[c-]1c(-n2c3[c-]c(-c4cccc5ocnc45)ccc3c3ccccc32)sc2ccc3c4ccccc4n([C-](c4ccccc4)c4ccccc4)c3c12.
What is the InChIKey of CID 157307416?
The InChIKey is VKQZEIPEBFJKBB-UHFFFAOYSA-O. The full InChI is InChI=1S/C47H34N7O.C47H34N4O2S.C46H26N3OS.C44H32N5O2P.4Ni/c1-50-28-34(44-47(50)51(2)29-48-44)32-22-24-39-41(26-32)53(40-21-13-12-20-38(40)52(39)3)43-27-33-42(55-43)25-23-36-46(33)54(37-19-11-10-18-35(37)49-36)45(30-14-6-4-7-15-30)31-16-8-5-9-17-31;1-46(2)36-20-12-13-21-37(36)47(3,51(29-15-7-5-8-16-29)30-17-9-6-10-18-30)43-34-25-42(52-45(34)53-44(43)46)50-39-22-14-11-19-31(39)32-24-41-33(23-40(32)50)35(27-54-41)38-26-49(4)28-48-38;1-3-12-29(13-4-1)45(30-14-5-2-6-15-30)49-39-20-10-8-17-34(39)36-24-25-42-37(46(36)49)27-43(51-42)48-38-19-9-7-16-33(38)35-23-22-31(26-40(35)48)32-18-11-21-41-44(32)47-28-50-41;1-29-25-30(2)48(45-29)40-28-50-44-37(40)27-42(51-44)47(31-15-7-4-8-16-31)41-26-36-38(46(41)3)24-23-35-34-21-13-14-22-39(34)49(43(35)36)52(32-17-9-5-10-18-32)33-19-11-6-12-20-33;;;;/h4-25,28-29,49H,1-3H3;5-22,24,26-28H,1-4H3;1-25,28H;4-25,28H,1-3H3;;;;/q-3;-2;-3;-2;;+2;2*+3/p+1.
What are the key properties of CID 157307416?
CID 157307416 has a molecular weight of 3030.05 g/mol, XLogP of 44.54, 22 rotatable bonds, 1 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157307416 is sourced from PubChem (CID 157307416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).