CID 157482426

C136H100Ir4N29OPSi-3 — CID 157482426

IUPAC—
SMILESCN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[n-]c[n+]3C)n1.C[PH+]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1ccnc1-n1ccc2[nH]c(-n3c4ccccc4n4c5c6ccccc6n([Si](c6ccccc6)c6ccccc6)c5[c-]c34)nc21.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1
InChIInChI=1S/C37H26N8Si.C35H21N6.C33H23N5OP.C31H29N10.4Ir/c1-41-23-21-38-37(41)42-22-20-28-35(42)40-36(39-28)44-31-19-11-10-18-30(31)43-33(44)24-32-34(43)27-16-8-9-17-29(27)45(32)46(25-12-4-2-5-13-25)26-14-6-3-7-15-26;1-2-11-23(12-3-1)29-16-10-20-33(37-29)39-31-18-8-5-14-25(31)27-21-28-26-15-6-9-19-32(26)40(35(28)38-34(27)39)41-30-17-7-4-13-24(30)22-36-41;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;1-35-19-22(27-29(35)36(2)20-32-27)23-13-10-16-26(33-23)39-18-17-37(3)41-30-28(34-31(39)41)40(21-11-6-5-7-12-21)25-15-9-8-14-24(25)38(30)4;;;;/h2-23H,1H3,(H,39,40);1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;/q4*-1;;;;/p+1
InChIKeyCIVDEIOPPUENNF-UHFFFAOYSA-O
MW2984.43 g/mol
LogP25.95
Rot. Bonds14

About CID 157482426

CID 157482426 (PubChem CID 157482426) has the molecular formula C136H100Ir4N29OPSi-3 and a molecular weight of 2984.43 g/mol.

Molecular Properties

Compound NameCID 157482426
PubChem CID157482426
Molecular FormulaC136H100Ir4N29OPSi-3
Molecular Weight2984.43 g/mol
Exact Mass2985.67
IUPAC Name—
SMILESCN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[n-]c[n+]3C)n1.C[PH+]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1ccnc1-n1ccc2[nH]c(-n3c4ccccc4n4c5c6ccccc6n([Si](c6ccccc6)c6ccccc6)c5[c-]c34)nc21.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1
InChIInChI=1S/C37H26N8Si.C35H21N6.C33H23N5OP.C31H29N10.4Ir/c1-41-23-21-38-37(41)42-22-20-28-35(42)40-36(39-28)44-31-19-11-10-18-30(31)43-33(44)24-32-34(43)27-16-8-9-17-29(27)45(32)46(25-12-4-2-5-13-25)26-14-6-3-7-15-26;1-2-11-23(12-3-1)29-16-10-20-33(37-29)39-31-18-8-5-14-25(31)27-21-28-26-15-6-9-19-32(26)40(35(28)38-34(27)39)41-30-17-7-4-13-24(30)22-36-41;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;1-35-19-22(27-29(35)36(2)20-32-27)23-13-10-16-26(33-23)39-18-17-37(3)41-30-28(34-31(39)41)40(21-11-6-5-7-12-21)25-15-9-8-14-24(25)38(30)4;;;;/h2-23H,1H3,(H,39,40);1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;/q4*-1;;;;/p+1
InChIKeyCIVDEIOPPUENNF-UHFFFAOYSA-O
XLogP25.95
TPSA233.85 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002984.43
LogP ≤ 525.95
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157482426?
The IUPAC name of CID 157482426 (CID 157482426) is not available.
What is the SMILES notation for CID 157482426?
The canonical SMILES for CID 157482426 is CN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-c2cn(C)c3c2[n-]c[n+]3C)n1.C[PH+]=C(C)N1c2ccccc2Oc2cc3c4ccccc4n(-c4cccc(-n5ccc6ccc[c-]c65)n4)c3nc21.Cn1ccnc1-n1ccc2[nH]c(-n3c4ccccc4n4c5c6ccccc6n([Si](c6ccccc6)c6ccccc6)c5[c-]c34)nc21.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1.
What is the InChIKey of CID 157482426?
The InChIKey is CIVDEIOPPUENNF-UHFFFAOYSA-O. The full InChI is InChI=1S/C37H26N8Si.C35H21N6.C33H23N5OP.C31H29N10.4Ir/c1-41-23-21-38-37(41)42-22-20-28-35(42)40-36(39-28)44-31-19-11-10-18-30(31)43-33(44)24-32-34(43)27-16-8-9-17-29(27)45(32)46(25-12-4-2-5-13-25)26-14-6-3-7-15-26;1-2-11-23(12-3-1)29-16-10-20-33(37-29)39-31-18-8-5-14-25(31)27-21-28-26-15-6-9-19-32(26)40(35(28)38-34(27)39)41-30-17-7-4-13-24(30)22-36-41;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;1-35-19-22(27-29(35)36(2)20-32-27)23-13-10-16-26(33-23)39-18-17-37(3)41-30-28(34-31(39)41)40(21-11-6-5-7-12-21)25-15-9-8-14-24(25)38(30)4;;;;/h2-23H,1H3,(H,39,40);1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;/q4*-1;;;;/p+1.
What are the key properties of CID 157482426?
CID 157482426 has a molecular weight of 2984.43 g/mol, XLogP of 25.95, 14 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157482426 is sourced from PubChem (CID 157482426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).