CID 157079148

C175H125F6N47OPt6Si — CID 157079148

IUPAC—
SMILESCC(C)(c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1.CC(C)(c1ccc(-c2ccccc2)c(-n2[c-]ncc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]ncc2)n1.CC(C)(c1ccc(-n2ccnc2)c(-n2[c-]cnc2)n1)c1ccc(-n2ccnc2)c(-n2[c-]cnc2)n1.C[Si](C)(c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1.FC(F)(F)c1c[c-]n(-c2nc(N(c3ccccc3)c3ccc(-c4cnccn4)c(-n4[c-]cc(C(F)(F)F)n4)n3)ccc2-c2cnccn2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ncnn1-c1nc(Oc2ccc(-c3ccccc3)c(-n3[c-]ncn3)n2)ccc1-c1ccccc1
InChIInChI=1S/C32H17F6N11.2C31H24N6.C30H24N6Si.C26H16N8O.C25H20N10.6Pt/c33-31(34,35)25-10-16-47(45-25)29-21(23-18-39-12-14-41-23)6-8-27(43-29)49(20-4-2-1-3-5-20)28-9-7-22(24-19-40-13-15-42-24)30(44-28)48-17-11-26(46-48)32(36,37)38;2*1-31(2,27-15-13-25(23-9-5-3-6-10-23)29(34-27)36-19-17-32-21-36)28-16-14-26(24-11-7-4-8-12-24)30(35-28)37-20-18-33-22-37;1-37(2,27-15-13-25(23-9-5-3-6-10-23)29(33-27)35-19-17-31-21-35)28-16-14-26(24-11-7-4-8-12-24)30(34-28)36-20-18-32-22-36;1-3-7-19(8-4-1)21-11-13-23(31-25(21)33-17-27-15-29-33)35-24-14-12-22(20-9-5-2-6-10-20)26(32-24)34-18-28-16-30-34;1-25(2,21-5-3-19(32-11-7-26-15-32)23(30-21)34-13-9-28-17-34)22-6-4-20(33-12-8-27-16-33)24(31-22)35-14-10-29-18-35;;;;;;/h1-15,18-19H;3-18,21-22H,1-2H3;3-20H,1-2H3;3-18,21-22H,1-2H3;1-16H;3-12,15-18H,1-2H3;;;;;;/q6*-2;6*+2
InChIKeyDZHZZARTJNOMGT-UHFFFAOYSA-N
MW4214.79 g/mol
LogP31.19
Rot. Bonds37

About CID 157079148

CID 157079148 (PubChem CID 157079148) has the molecular formula C175H125F6N47OPt6Si and a molecular weight of 4214.79 g/mol.

Molecular Properties

Compound NameCID 157079148
PubChem CID157079148
Molecular FormulaC175H125F6N47OPt6Si
Molecular Weight4214.79 g/mol
Exact Mass4211.87
IUPAC Name—
SMILESCC(C)(c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1.CC(C)(c1ccc(-c2ccccc2)c(-n2[c-]ncc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]ncc2)n1.CC(C)(c1ccc(-n2ccnc2)c(-n2[c-]cnc2)n1)c1ccc(-n2ccnc2)c(-n2[c-]cnc2)n1.C[Si](C)(c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1.FC(F)(F)c1c[c-]n(-c2nc(N(c3ccccc3)c3ccc(-c4cnccn4)c(-n4[c-]cc(C(F)(F)F)n4)n3)ccc2-c2cnccn2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ncnn1-c1nc(Oc2ccc(-c3ccccc3)c(-n3[c-]ncn3)n2)ccc1-c1ccccc1
InChIInChI=1S/C32H17F6N11.2C31H24N6.C30H24N6Si.C26H16N8O.C25H20N10.6Pt/c33-31(34,35)25-10-16-47(45-25)29-21(23-18-39-12-14-41-23)6-8-27(43-29)49(20-4-2-1-3-5-20)28-9-7-22(24-19-40-13-15-42-24)30(44-28)48-17-11-26(46-48)32(36,37)38;2*1-31(2,27-15-13-25(23-9-5-3-6-10-23)29(34-27)36-19-17-32-21-36)28-16-14-26(24-11-7-4-8-12-24)30(35-28)37-20-18-33-22-37;1-37(2,27-15-13-25(23-9-5-3-6-10-23)29(33-27)35-19-17-31-21-35)28-16-14-26(24-11-7-4-8-12-24)30(34-28)36-20-18-32-22-36;1-3-7-19(8-4-1)21-11-13-23(31-25(21)33-17-27-15-29-33)35-24-14-12-22(20-9-5-2-6-10-20)26(32-24)34-18-28-16-30-34;1-25(2,21-5-3-19(32-11-7-26-15-32)23(30-21)34-13-9-28-17-34)22-6-4-20(33-12-8-27-16-33)24(31-22)35-14-10-29-18-35;;;;;;/h1-15,18-19H;3-18,21-22H,1-2H3;3-20H,1-2H3;3-18,21-22H,1-2H3;1-16H;3-12,15-18H,1-2H3;;;;;;/q6*-2;6*+2
InChIKeyDZHZZARTJNOMGT-UHFFFAOYSA-N
XLogP31.19
TPSA493.97 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds37
Heavy Atoms236
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004214.79
LogP ≤ 531.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157079148?
The IUPAC name of CID 157079148 (CID 157079148) is not available.
What is the SMILES notation for CID 157079148?
The canonical SMILES for CID 157079148 is CC(C)(c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1.CC(C)(c1ccc(-c2ccccc2)c(-n2[c-]ncc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]ncc2)n1.CC(C)(c1ccc(-n2ccnc2)c(-n2[c-]cnc2)n1)c1ccc(-n2ccnc2)c(-n2[c-]cnc2)n1.C[Si](C)(c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1)c1ccc(-c2ccccc2)c(-n2[c-]cnc2)n1.FC(F)(F)c1c[c-]n(-c2nc(N(c3ccccc3)c3ccc(-c4cnccn4)c(-n4[c-]cc(C(F)(F)F)n4)n3)ccc2-c2cnccn2)n1.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt+2].[c-]1ncnn1-c1nc(Oc2ccc(-c3ccccc3)c(-n3[c-]ncn3)n2)ccc1-c1ccccc1.
What is the InChIKey of CID 157079148?
The InChIKey is DZHZZARTJNOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17F6N11.2C31H24N6.C30H24N6Si.C26H16N8O.C25H20N10.6Pt/c33-31(34,35)25-10-16-47(45-25)29-21(23-18-39-12-14-41-23)6-8-27(43-29)49(20-4-2-1-3-5-20)28-9-7-22(24-19-40-13-15-42-24)30(44-28)48-17-11-26(46-48)32(36,37)38;2*1-31(2,27-15-13-25(23-9-5-3-6-10-23)29(34-27)36-19-17-32-21-36)28-16-14-26(24-11-7-4-8-12-24)30(35-28)37-20-18-33-22-37;1-37(2,27-15-13-25(23-9-5-3-6-10-23)29(33-27)35-19-17-31-21-35)28-16-14-26(24-11-7-4-8-12-24)30(34-28)36-20-18-32-22-36;1-3-7-19(8-4-1)21-11-13-23(31-25(21)33-17-27-15-29-33)35-24-14-12-22(20-9-5-2-6-10-20)26(32-24)34-18-28-16-30-34;1-25(2,21-5-3-19(32-11-7-26-15-32)23(30-21)34-13-9-28-17-34)22-6-4-20(33-12-8-27-16-33)24(31-22)35-14-10-29-18-35;;;;;;/h1-15,18-19H;3-18,21-22H,1-2H3;3-20H,1-2H3;3-18,21-22H,1-2H3;1-16H;3-12,15-18H,1-2H3;;;;;;/q6*-2;6*+2.
What are the key properties of CID 157079148?
CID 157079148 has a molecular weight of 4214.79 g/mol, XLogP of 31.19, 37 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157079148 is sourced from PubChem (CID 157079148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).