CID 158142632

C178H128Ir5N35OP2Si-4 — CID 158142632

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.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1
InChIInChI=1S/C41H26N6P.C38H28N8Si.C35H21N6.C33H23N5OP.C31H29N10.5Ir/c1-45-33-15-7-2-10-26(33)22-37(45)48-21-20-25-18-19-36(43-41(25)48)46-35-17-9-6-13-29(35)32-23-31-28-12-4-5-14-30(28)39(38(31)44-40(32)46)47-34-16-8-3-11-27(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;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;;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;;/q5*-1;;;;;/p+1
InChIKeyYKIZAJKUPHZUNQ-UHFFFAOYSA-O
MW3824.34 g/mol
LogP35.92
Rot. Bonds17

About CID 158142632

CID 158142632 (PubChem CID 158142632) has the molecular formula C178H128Ir5N35OP2Si-4 and a molecular weight of 3824.34 g/mol.

Molecular Properties

Compound NameCID 158142632
PubChem CID158142632
Molecular FormulaC178H128Ir5N35OP2Si-4
Molecular Weight3824.34 g/mol
Exact Mass3825.85
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.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1
InChIInChI=1S/C41H26N6P.C38H28N8Si.C35H21N6.C33H23N5OP.C31H29N10.5Ir/c1-45-33-15-7-2-10-26(33)22-37(45)48-21-20-25-18-19-36(43-41(25)48)46-35-17-9-6-13-29(35)32-23-31-28-12-4-5-14-30(28)39(38(31)44-40(32)46)47-34-16-8-3-11-27(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;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;;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;;/q5*-1;;;;;/p+1
InChIKeyYKIZAJKUPHZUNQ-UHFFFAOYSA-O
XLogP35.92
TPSA276.45 Ų
H-Bond Donors
H-Bond Acceptors33
Rotatable Bonds17
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003824.34
LogP ≤ 535.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1033

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'}

Analyze CID 158142632 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 158142632?
The IUPAC name of CID 158142632 (CID 158142632) is not available.
What is the SMILES notation for CID 158142632?
The canonical SMILES for CID 158142632 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.Cn1c(-p2ccc3ccc(-n4c5ccccc5c5cc6c(nc54)C(n4ncc5ccccc54)c4ccccc4-6)nc32)[c-]c2ccccc21.Cn1ccnc1-n1ccc2c1nc(-n1c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4[c-]c13)n2C.[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5ncc6ccccc65)c4nc32)n1.
What is the InChIKey of CID 158142632?
The InChIKey is YKIZAJKUPHZUNQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C41H26N6P.C38H28N8Si.C35H21N6.C33H23N5OP.C31H29N10.5Ir/c1-45-33-15-7-2-10-26(33)22-37(45)48-21-20-25-18-19-36(43-41(25)48)46-35-17-9-6-13-29(35)32-23-31-28-12-4-5-14-30(28)39(38(31)44-40(32)46)47-34-16-8-3-11-27(34)24-42-47;1-41-24-22-39-37(41)43-23-21-32-36(43)40-38(42(32)2)45-31-20-12-11-19-30(31)44-34(45)25-33-35(44)28-17-9-10-18-29(28)46(33)47(26-13-5-3-6-14-26)27-15-7-4-8-16-27;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;;;;;/h2-21,23-24,39H,1H3;3-24H,1-2H3;1-11,13-22H;3-11,13-20H,1-2H3;5-11,13-16,19-20H,17-18H2,1-4H3;;;;;/q5*-1;;;;;/p+1.
What are the key properties of CID 158142632?
CID 158142632 has a molecular weight of 3824.34 g/mol, XLogP of 35.92, 17 rotatable bonds, 0 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158142632 is sourced from PubChem (CID 158142632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).