CID 159561014

C159H103N18PSSi2Zn4 — CID 159561014

IUPAC—
SMILES[H]/[Si]=C(\c1ccccc1)c1cccc2ccc(N(c3ccccc3)c3cccc(-c4cccc5cccnc45)n3)nc12.[Zn+2].[Zn+2].[Zn].[Zn].[c-]1c(-c2cccc3ccc[c-]c23)cccc1-n1c2ccccc2c2cc3ccc4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4c3nc21.[c-]1ccccc1-c1cccc(-n2c3ccccc3n3c4ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c5c4nc23)n1.[c-]1ccccc1N1CCc2sc3c(nc4n(-c5cccc(-n6[c-]cc7ccccc76)n5)c5ccccc5n34)c21
InChIInChI=1S/C49H30N3Si.C42H27N5P.C36H25N4Si.C32H20N6S.4Zn/c1-3-19-37(20-4-1)53(38-21-5-2-6-22-38)52-46-28-12-10-24-41(46)43-30-29-35-32-44-42-25-9-11-27-45(42)51(49(44)50-47(35)48(43)52)36-18-13-17-34(31-36)40-26-14-16-33-15-7-8-23-39(33)40;1-4-15-29(16-5-1)34-22-14-26-39(43-34)46-37-25-13-12-24-36(37)45-38-28-27-33-32-21-10-11-23-35(32)47(41(33)40(38)44-42(45)46)48(30-17-6-2-7-18-30)31-19-8-3-9-20-31;41-36(27-11-3-1-4-12-27)30-19-8-14-26-22-23-33(39-35(26)30)40(28-16-5-2-6-17-28)32-21-9-20-31(38-32)29-18-7-13-25-15-10-24-37-34(25)29;1-2-10-22(11-3-1)35-20-18-26-30(35)29-31(39-26)38-25-14-7-6-13-24(25)37(32(38)34-29)28-16-8-15-27(33-28)36-19-17-21-9-4-5-12-23(21)36;;;;/h1-22,24-30,32H;1-15,17-28H;1-24,41H;1-10,12-17H,18,20H2;;;;/q-2;-1;;-2;;;2*+2/p+1
InChIKeyMMGDGUVYWKIBAU-UHFFFAOYSA-O
MW2646.47 g/mol
LogP34.44
Rot. Bonds19

About CID 159561014

CID 159561014 (PubChem CID 159561014) has the molecular formula C159H103N18PSSi2Zn4 and a molecular weight of 2646.47 g/mol.

Molecular Properties

Compound NameCID 159561014
PubChem CID159561014
Molecular FormulaC159H103N18PSSi2Zn4
Molecular Weight2646.47 g/mol
Exact Mass2638.48
IUPAC Name—
SMILES[H]/[Si]=C(\c1ccccc1)c1cccc2ccc(N(c3ccccc3)c3cccc(-c4cccc5cccnc45)n3)nc12.[Zn+2].[Zn+2].[Zn].[Zn].[c-]1c(-c2cccc3ccc[c-]c23)cccc1-n1c2ccccc2c2cc3ccc4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4c3nc21.[c-]1ccccc1-c1cccc(-n2c3ccccc3n3c4ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c5c4nc23)n1.[c-]1ccccc1N1CCc2sc3c(nc4n(-c5cccc(-n6[c-]cc7ccccc76)n5)c5ccccc5n34)c21
InChIInChI=1S/C49H30N3Si.C42H27N5P.C36H25N4Si.C32H20N6S.4Zn/c1-3-19-37(20-4-1)53(38-21-5-2-6-22-38)52-46-28-12-10-24-41(46)43-30-29-35-32-44-42-25-9-11-27-45(42)51(49(44)50-47(35)48(43)52)36-18-13-17-34(31-36)40-26-14-16-33-15-7-8-23-39(33)40;1-4-15-29(16-5-1)34-22-14-26-39(43-34)46-37-25-13-12-24-36(37)45-38-28-27-33-32-21-10-11-23-35(32)47(41(33)40(38)44-42(45)46)48(30-17-6-2-7-18-30)31-19-8-3-9-20-31;41-36(27-11-3-1-4-12-27)30-19-8-14-26-22-23-33(39-35(26)30)40(28-16-5-2-6-17-28)32-21-9-20-31(38-32)29-18-7-13-25-15-10-24-37-34(25)29;1-2-10-22(11-3-1)35-20-18-26-30(35)29-31(39-26)38-25-14-7-6-13-24(25)37(32(38)34-29)28-16-8-15-27(33-28)36-19-17-21-9-4-5-12-23(21)36;;;;/h1-22,24-30,32H;1-15,17-28H;1-24,41H;1-10,12-17H,18,20H2;;;;/q-2;-1;;-2;;;2*+2/p+1
InChIKeyMMGDGUVYWKIBAU-UHFFFAOYSA-O
XLogP34.44
TPSA148.00 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds19
Heavy Atoms185
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002646.47
LogP ≤ 534.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

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 159561014?
The IUPAC name of CID 159561014 (CID 159561014) is not available.
What is the SMILES notation for CID 159561014?
The canonical SMILES for CID 159561014 is [H]/[Si]=C(\c1ccccc1)c1cccc2ccc(N(c3ccccc3)c3cccc(-c4cccc5cccnc45)n3)nc12.[Zn+2].[Zn+2].[Zn].[Zn].[c-]1c(-c2cccc3ccc[c-]c23)cccc1-n1c2ccccc2c2cc3ccc4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4c3nc21.[c-]1ccccc1-c1cccc(-n2c3ccccc3n3c4ccc5c6ccccc6n([PH+](c6ccccc6)c6ccccc6)c5c4nc23)n1.[c-]1ccccc1N1CCc2sc3c(nc4n(-c5cccc(-n6[c-]cc7ccccc76)n5)c5ccccc5n34)c21.
What is the InChIKey of CID 159561014?
The InChIKey is MMGDGUVYWKIBAU-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H30N3Si.C42H27N5P.C36H25N4Si.C32H20N6S.4Zn/c1-3-19-37(20-4-1)53(38-21-5-2-6-22-38)52-46-28-12-10-24-41(46)43-30-29-35-32-44-42-25-9-11-27-45(42)51(49(44)50-47(35)48(43)52)36-18-13-17-34(31-36)40-26-14-16-33-15-7-8-23-39(33)40;1-4-15-29(16-5-1)34-22-14-26-39(43-34)46-37-25-13-12-24-36(37)45-38-28-27-33-32-21-10-11-23-35(32)47(41(33)40(38)44-42(45)46)48(30-17-6-2-7-18-30)31-19-8-3-9-20-31;41-36(27-11-3-1-4-12-27)30-19-8-14-26-22-23-33(39-35(26)30)40(28-16-5-2-6-17-28)32-21-9-20-31(38-32)29-18-7-13-25-15-10-24-37-34(25)29;1-2-10-22(11-3-1)35-20-18-26-30(35)29-31(39-26)38-25-14-7-6-13-24(25)37(32(38)34-29)28-16-8-15-27(33-28)36-19-17-21-9-4-5-12-23(21)36;;;;/h1-22,24-30,32H;1-15,17-28H;1-24,41H;1-10,12-17H,18,20H2;;;;/q-2;-1;;-2;;;2*+2/p+1.
What are the key properties of CID 159561014?
CID 159561014 has a molecular weight of 2646.47 g/mol, XLogP of 34.44, 19 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159561014 is sourced from PubChem (CID 159561014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).