CID 158655026

C138H98N23Ni4Si+ — CID 158655026

About CID 158655026

CID 158655026 (PubChem CID 158655026) has the molecular formula C138H98N23Ni4Si+ and a molecular weight of 2341.32 g/mol.

Molecular Properties

• Compound Name: CID 158655026
• PubChem CID: 158655026
• Molecular Formula: C138H98N23Ni4Si+
• Molecular Weight: 2341.32 g/mol
• Exact Mass: 2336.56
• IUPAC Name: —
• SMILES: CN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-n2c[n+](C)c3c2[cH-]c[n+]3C)n1.[Ni+2].[Ni+2].[Ni+3].[Ni].[c-]1ccccc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1ccc2cccc(-c3[c-]cccc3)c2n1.[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)n1.[c-]1cccn1-c1cccc(-n2c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4nc23)n1
• InChI: InChI=1S/C36H24N6Si.C36H21N5.C35H23N2.C31H30N10.4Ni/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;1-2-11-24(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;1-3-10-25(11-4-1)30-21-20-28-19-18-27-14-7-8-17-32(27)37(33(28)24-30)34-23-22-29-15-9-16-31(35(29)36-34)26-12-5-2-6-13-26;1-34-18-17-25-29(34)35(2)21-39(25)27-16-10-15-26(32-27)38-20-19-36(3)41-30-28(33-31(38)41)40(22-11-6-5-7-12-22)24-14-9-8-13-23(24)37(30)4;;;;/h1-24H;1-11,13-21,23H;1-10,12,14-17,20-23H,18-19H2;5-11,13-18,21H,19-20H2,1-4H3;;;;/q-1;-2;-3;;;2*+2;+3
• InChIKey: DMOWGUWAJHQGHW-UHFFFAOYSA-N
• XLogP: 26.43
• TPSA: 158.04 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2341.32
LogP ≤ 5	26.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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'}

Frequently Asked Questions

What is the IUPAC name of CID 158655026?

The IUPAC name of CID 158655026 (CID 158655026) is not available.

What is the SMILES notation for CID 158655026?

The canonical SMILES for CID 158655026 is CN1c2ccccc2N(c2[c-]cccc2)c2nc3n(c21)N(C)CCN3c1cccc(-n2c[n+](C)c3c2[cH-]c[n+]3C)n1.[Ni+2].[Ni+2].[Ni+3].[Ni].[c-]1ccccc1-c1[c-]c2c(cc1)CCc1ccccc1N2c1ccc2cccc(-c3[c-]cccc3)c2n1.[c-]1ccccc1-c1cccc(-n2c3ccccc3c3cc4c5ccccc5n(-n5[c-]cc6ccccc65)c4nc32)n1.[c-]1cccn1-c1cccc(-n2c3ccccc3n3c4c5ccccc5n([Si](c5ccccc5)c5ccccc5)c4nc23)n1.

What is the InChIKey of CID 158655026?

The InChIKey is DMOWGUWAJHQGHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N6Si.C36H21N5.C35H23N2.C31H30N10.4Ni/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;1-2-11-24(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;1-3-10-25(11-4-1)30-21-20-28-19-18-27-14-7-8-17-32(27)37(33(28)24-30)34-23-22-29-15-9-16-31(35(29)36-34)26-12-5-2-6-13-26;1-34-18-17-25-29(34)35(2)21-39(25)27-16-10-15-26(32-27)38-20-19-36(3)41-30-28(33-31(38)41)40(22-11-6-5-7-12-22)24-14-9-8-13-23(24)37(30)4;;;;/h1-24H;1-11,13-21,23H;1-10,12,14-17,20-23H,18-19H2;5-11,13-18,21H,19-20H2,1-4H3;;;;/q-1;-2;-3;;;2*+2;+3.

What are the key properties of CID 158655026?

CID 158655026 has a molecular weight of 2341.32 g/mol, XLogP of 26.43, 14 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158655026 is sourced from PubChem (CID 158655026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).