CID 158571168

C182H128N31OPPt5Si2 — CID 158571168

IUPAC—
SMILESCN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[cH-]c[n+]3C)n1.C[Si]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4[c-]cc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1cc[c-]c1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)n1
InChIInChI=1S/C42H26N5P.C39H28N7Si.C36H21N5.C33H23N5OSi.C32H30N9.5Pt/c1-45-34-15-7-3-11-28(34)24-38(45)48-23-21-27-18-19-37(43-42(27)48)47-36-17-9-6-13-30(36)33-25-32-29-12-4-5-14-31(29)40(39(32)44-41(33)47)46-22-20-26-10-2-8-16-35(26)46;1-41-24-13-22-35(41)43-25-23-33-38(43)40-39(42(33)2)45-32-21-12-11-20-31(32)44-36(45)26-34-37(44)29-18-9-10-19-30(29)46(34)47(27-14-5-3-6-15-27)28-16-7-4-8-17-28;1-2-11-24(12-3-1)30-16-10-20-34(37-30)40-32-18-8-5-14-26(32)28-23-29-27-15-6-9-19-33(27)41(36(29)38-35(28)40)39-22-21-25-13-4-7-17-31(25)39;1-21(40-2)37-27-14-7-8-15-28(27)39-29-20-24-23-11-4-6-13-26(23)38(32(24)35-33(29)37)31-17-9-16-30(34-31)36-19-18-22-10-3-5-12-25(22)36;1-35-18-17-23-24(21-36(2)30(23)35)25-13-10-16-28(33-25)39-20-19-37(3)41-31-29(34-32(39)41)40(22-11-6-5-7-12-22)27-15-9-8-14-26(27)38(31)4;;;;;/h2-21,23,25,40H,1H3;3-21,23-25H,1-2H3;1-11,13-21,23H;3-11,13-20H,1-2H3;5-11,13-18,21H,19-20H2,1-4H3;;;;;/q3*-2;2*-1;;4*+2
InChIKeyJQINNQZHLBKOAP-UHFFFAOYSA-N
MW3827.78 g/mol
LogP37.35
Rot. Bonds17

About CID 158571168

CID 158571168 (PubChem CID 158571168) has the molecular formula C182H128N31OPPt5Si2 and a molecular weight of 3827.78 g/mol.

Molecular Properties

Compound NameCID 158571168
PubChem CID158571168
Molecular FormulaC182H128N31OPPt5Si2
Molecular Weight3827.78 g/mol
Exact Mass3824.84
IUPAC Name—
SMILESCN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[cH-]c[n+]3C)n1.C[Si]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4[c-]cc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1cc[c-]c1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)n1
InChIInChI=1S/C42H26N5P.C39H28N7Si.C36H21N5.C33H23N5OSi.C32H30N9.5Pt/c1-45-34-15-7-3-11-28(34)24-38(45)48-23-21-27-18-19-37(43-42(27)48)47-36-17-9-6-13-30(36)33-25-32-29-12-4-5-14-31(29)40(39(32)44-41(33)47)46-22-20-26-10-2-8-16-35(26)46;1-41-24-13-22-35(41)43-25-23-33-38(43)40-39(42(33)2)45-32-21-12-11-20-31(32)44-36(45)26-34-37(44)29-18-9-10-19-30(29)46(34)47(27-14-5-3-6-15-27)28-16-7-4-8-17-28;1-2-11-24(12-3-1)30-16-10-20-34(37-30)40-32-18-8-5-14-26(32)28-23-29-27-15-6-9-19-33(27)41(36(29)38-35(28)40)39-22-21-25-13-4-7-17-31(25)39;1-21(40-2)37-27-14-7-8-15-28(27)39-29-20-24-23-11-4-6-13-26(23)38(32(24)35-33(29)37)31-17-9-16-30(34-31)36-19-18-22-10-3-5-12-25(22)36;1-35-18-17-23-24(21-36(2)30(23)35)25-13-10-16-28(33-25)39-20-19-37(3)41-31-29(34-32(39)41)40(22-11-6-5-7-12-22)27-15-9-8-14-26(27)38(31)4;;;;;/h2-21,23,25,40H,1H3;3-21,23-25H,1-2H3;1-11,13-21,23H;3-11,13-20H,1-2H3;5-11,13-18,21H,19-20H2,1-4H3;;;;;/q3*-2;2*-1;;4*+2
InChIKeyJQINNQZHLBKOAP-UHFFFAOYSA-N
XLogP37.35
TPSA223.68 Ų
H-Bond Donors
H-Bond Acceptors31
Rotatable Bonds17
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003827.78
LogP ≤ 537.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 158571168?
The IUPAC name of CID 158571168 (CID 158571168) is not available.
What is the SMILES notation for CID 158571168?
The canonical SMILES for CID 158571168 is CN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[cH-]c[n+]3C)n1.C[Si]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4[c-]cc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1cc[c-]c1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Pt+2].[Pt+2].[Pt+2].[Pt+2].[Pt].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)n1.
What is the InChIKey of CID 158571168?
The InChIKey is JQINNQZHLBKOAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N5P.C39H28N7Si.C36H21N5.C33H23N5OSi.C32H30N9.5Pt/c1-45-34-15-7-3-11-28(34)24-38(45)48-23-21-27-18-19-37(43-42(27)48)47-36-17-9-6-13-30(36)33-25-32-29-12-4-5-14-31(29)40(39(32)44-41(33)47)46-22-20-26-10-2-8-16-35(26)46;1-41-24-13-22-35(41)43-25-23-33-38(43)40-39(42(33)2)45-32-21-12-11-20-31(32)44-36(45)26-34-37(44)29-18-9-10-19-30(29)46(34)47(27-14-5-3-6-15-27)28-16-7-4-8-17-28;1-2-11-24(12-3-1)30-16-10-20-34(37-30)40-32-18-8-5-14-26(32)28-23-29-27-15-6-9-19-33(27)41(36(29)38-35(28)40)39-22-21-25-13-4-7-17-31(25)39;1-21(40-2)37-27-14-7-8-15-28(27)39-29-20-24-23-11-4-6-13-26(23)38(32(24)35-33(29)37)31-17-9-16-30(34-31)36-19-18-22-10-3-5-12-25(22)36;1-35-18-17-23-24(21-36(2)30(23)35)25-13-10-16-28(33-25)39-20-19-37(3)41-31-29(34-32(39)41)40(22-11-6-5-7-12-22)27-15-9-8-14-26(27)38(31)4;;;;;/h2-21,23,25,40H,1H3;3-21,23-25H,1-2H3;1-11,13-21,23H;3-11,13-20H,1-2H3;5-11,13-18,21H,19-20H2,1-4H3;;;;;/q3*-2;2*-1;;4*+2.
What are the key properties of CID 158571168?
CID 158571168 has a molecular weight of 3827.78 g/mol, XLogP of 37.35, 17 rotatable bonds, 0 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158571168 is sourced from PubChem (CID 158571168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).