CID 157192645

C169H118Mn5N24O2PSi — CID 157192645

IUPAC—
SMILESCN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)cccc3n2C)c2nc(-c3cccc4c3[c-]cn4C)ccc21.Cn1cc[c-]c1-n1ccc2ccc(-n3c4ccccc4c4ccc(-n5c6[c-]cccc6c6ccccc65)nc43)nc21.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn].[c-]1ccccc1-c1ccc2c(n1)N(c1ccc3cccc(-c4[c-]cccc4)c3n1)c1ccccc1CC2.[c-]1ccccc1C[PH+](CN(c1ccccc1)c1nc2c(-n3[c-]ccc3)coc2o1)c1ccccc1.[c-]1cccn1-c1cccc(-n2c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4nc23)n1
InChIInChI=1S/C36H24N6Si.C35H22N6.C35H26N6.C34H23N3.C29H22N3O2P.5Mn/c1-3-14-26(15-4-1)43(27-16-5-2-6-17-27)42-29-19-8-7-18-28(29)34-35(42)38-36-40(30-20-9-10-21-31(30)41(34)36)33-23-13-22-32(37-33)39-24-11-12-25-39;1-38-21-8-15-33(38)39-22-20-23-16-18-32(36-34(23)39)41-30-14-7-4-11-26(30)27-17-19-31(37-35(27)41)40-28-12-5-2-9-24(28)25-10-3-6-13-29(25)40;1-38-22-21-26-25(14-10-17-28(26)38)27-19-20-32-34(36-27)41(30-16-8-7-15-29(30)39(32)2)35-37-33-24(23-11-5-4-6-12-23)13-9-18-31(33)40(35)3;1-3-10-24(11-4-1)29-16-9-15-27-21-23-32(36-33(27)29)37-31-17-8-7-14-26(31)18-19-28-20-22-30(35-34(28)37)25-12-5-2-6-13-25;1-4-12-23(13-5-1)21-35(25-16-8-3-9-17-25)22-32(24-14-6-2-7-15-24)29-30-27-26(20-33-28(27)34-29)31-18-10-11-19-31;;;;;/h1-24H;2-12,14,16-22H,1H3;4-11,13-20,22H,1-3H3;1-10,12,14-17,20-23H,18-19H2;1-12,14-18,20H,21-22H2;;;;;/q-1;4*-2;;4*+2/p+1
InChIKeyIFNGNDLGPSCPJF-UHFFFAOYSA-O
MW2850.72 g/mol
LogP36.29
Rot. Bonds22

About CID 157192645

CID 157192645 (PubChem CID 157192645) has the molecular formula C169H118Mn5N24O2PSi and a molecular weight of 2850.72 g/mol.

Molecular Properties

Compound NameCID 157192645
PubChem CID157192645
Molecular FormulaC169H118Mn5N24O2PSi
Molecular Weight2850.72 g/mol
Exact Mass2848.63
IUPAC Name—
SMILESCN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)cccc3n2C)c2nc(-c3cccc4c3[c-]cn4C)ccc21.Cn1cc[c-]c1-n1ccc2ccc(-n3c4ccccc4c4ccc(-n5c6[c-]cccc6c6ccccc65)nc43)nc21.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn].[c-]1ccccc1-c1ccc2c(n1)N(c1ccc3cccc(-c4[c-]cccc4)c3n1)c1ccccc1CC2.[c-]1ccccc1C[PH+](CN(c1ccccc1)c1nc2c(-n3[c-]ccc3)coc2o1)c1ccccc1.[c-]1cccn1-c1cccc(-n2c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4nc23)n1
InChIInChI=1S/C36H24N6Si.C35H22N6.C35H26N6.C34H23N3.C29H22N3O2P.5Mn/c1-3-14-26(15-4-1)43(27-16-5-2-6-17-27)42-29-19-8-7-18-28(29)34-35(42)38-36-40(30-20-9-10-21-31(30)41(34)36)33-23-13-22-32(37-33)39-24-11-12-25-39;1-38-21-8-15-33(38)39-22-20-23-16-18-32(36-34(23)39)41-30-14-7-4-11-26(30)27-17-19-31(37-35(27)41)40-28-12-5-2-9-24(28)25-10-3-6-13-29(25)40;1-38-22-21-26-25(14-10-17-28(26)38)27-19-20-32-34(36-27)41(30-16-8-7-15-29(30)39(32)2)35-37-33-24(23-11-5-4-6-12-23)13-9-18-31(33)40(35)3;1-3-10-24(11-4-1)29-16-9-15-27-21-23-32(36-33(27)29)37-31-17-8-7-14-26(31)18-19-28-20-22-30(35-34(28)37)25-12-5-2-6-13-25;1-4-12-23(13-5-1)21-35(25-16-8-3-9-17-25)22-32(24-14-6-2-7-15-24)29-30-27-26(20-33-28(27)34-29)31-18-10-11-19-31;;;;;/h1-24H;2-12,14,16-22H,1H3;4-11,13-20,22H,1-3H3;1-10,12,14-17,20-23H,18-19H2;1-12,14-18,20H,21-22H2;;;;;/q-1;4*-2;;4*+2/p+1
InChIKeyIFNGNDLGPSCPJF-UHFFFAOYSA-O
XLogP36.29
TPSA208.96 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds22
Heavy Atoms202
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002850.72
LogP ≤ 536.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157192645?
The IUPAC name of CID 157192645 (CID 157192645) is not available.
What is the SMILES notation for CID 157192645?
The canonical SMILES for CID 157192645 is CN1c2ccccc2N(c2nc3c(-c4[c-]cccc4)cccc3n2C)c2nc(-c3cccc4c3[c-]cn4C)ccc21.Cn1cc[c-]c1-n1ccc2ccc(-n3c4ccccc4c4ccc(-n5c6[c-]cccc6c6ccccc65)nc43)nc21.[Mn+2].[Mn+2].[Mn+2].[Mn+2].[Mn].[c-]1ccccc1-c1ccc2c(n1)N(c1ccc3cccc(-c4[c-]cccc4)c3n1)c1ccccc1CC2.[c-]1ccccc1C[PH+](CN(c1ccccc1)c1nc2c(-n3[c-]ccc3)coc2o1)c1ccccc1.[c-]1cccn1-c1cccc(-n2c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4nc23)n1.
What is the InChIKey of CID 157192645?
The InChIKey is IFNGNDLGPSCPJF-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H24N6Si.C35H22N6.C35H26N6.C34H23N3.C29H22N3O2P.5Mn/c1-3-14-26(15-4-1)43(27-16-5-2-6-17-27)42-29-19-8-7-18-28(29)34-35(42)38-36-40(30-20-9-10-21-31(30)41(34)36)33-23-13-22-32(37-33)39-24-11-12-25-39;1-38-21-8-15-33(38)39-22-20-23-16-18-32(36-34(23)39)41-30-14-7-4-11-26(30)27-17-19-31(37-35(27)41)40-28-12-5-2-9-24(28)25-10-3-6-13-29(25)40;1-38-22-21-26-25(14-10-17-28(26)38)27-19-20-32-34(36-27)41(30-16-8-7-15-29(30)39(32)2)35-37-33-24(23-11-5-4-6-12-23)13-9-18-31(33)40(35)3;1-3-10-24(11-4-1)29-16-9-15-27-21-23-32(36-33(27)29)37-31-17-8-7-14-26(31)18-19-28-20-22-30(35-34(28)37)25-12-5-2-6-13-25;1-4-12-23(13-5-1)21-35(25-16-8-3-9-17-25)22-32(24-14-6-2-7-15-24)29-30-27-26(20-33-28(27)34-29)31-18-10-11-19-31;;;;;/h1-24H;2-12,14,16-22H,1H3;4-11,13-20,22H,1-3H3;1-10,12,14-17,20-23H,18-19H2;1-12,14-18,20H,21-22H2;;;;;/q-1;4*-2;;4*+2/p+1.
What are the key properties of CID 157192645?
CID 157192645 has a molecular weight of 2850.72 g/mol, XLogP of 36.29, 22 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157192645 is sourced from PubChem (CID 157192645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).