CID 158665845

C172H117Co5N30P-4 — CID 158665845

About CID 158665845

CID 158665845 (PubChem CID 158665845) has the molecular formula C172H117Co5N30P-4 and a molecular weight of 2929.68 g/mol.

Molecular Properties

• Compound Name: CID 158665845
• PubChem CID: 158665845
• Molecular Formula: C172H117Co5N30P-4
• Molecular Weight: 2929.68 g/mol
• Exact Mass: 2927.65
• IUPAC Name: —
• SMILES: CN1c2ccccc2N(c2[c-]c3c(-c4ccccn4)cccc3n2C)c2nc(-c3cccc4c3ncn4C)ccc21.Cn1ccnc1-n1ccc2ccc(-n3c4[c-]c(-n5c6ccccc6c6cccnc65)ccc4c4ccccc43)nc21.[Co].[Co].[Co].[Co].[Co].[c-]1c(N2c3ccccc3CCc3ccc(-c4ccccn4)nc32)ccc2cccc(-c3ccccn3)c12.[c-]1c2c(c3ccccc3n2[PH+](c2ccccc2)c2ccccc2)n2c3ccccc3n(-c3cccc(-n4cccn4)n3)c12.[c-]1c2c(cc3c4ccccc4n(-n4ncc5ccccc54)c13)c1ccccc1n2-c1cccc(-c2ccccn2)n1
• InChI: InChI=1S/C36H24N6P.C35H21N6.C34H22N7.C34H26N7.C33H23N4.5Co/c1-3-13-26(14-4-1)43(27-15-5-2-6-16-27)42-29-18-8-7-17-28(29)36-32(42)25-35-40(30-19-9-10-20-31(30)41(35)36)34-22-11-21-33(38-34)39-24-12-23-37-39;1-4-15-30-23(10-1)22-37-41(30)40-32-17-6-3-12-25(32)27-20-26-24-11-2-5-16-31(24)39(33(26)21-34(27)40)35-18-9-14-29(38-35)28-13-7-8-19-36-28;1-38-20-18-36-34(38)39-19-16-22-12-15-31(37-32(22)39)41-29-11-5-2-7-24(29)26-14-13-23(21-30(26)41)40-28-10-4-3-8-25(28)27-9-6-17-35-33(27)40;1-38-21-36-33-23(11-9-16-30(33)38)26-17-18-31-34(37-26)41(29-14-5-4-13-28(29)39(31)2)32-20-24-22(25-12-6-7-19-35-25)10-8-15-27(24)40(32)3;1-2-13-32-24(8-1)14-15-25-17-19-31(30-12-4-6-21-35-30)36-33(25)37(32)26-18-16-23-9-7-10-27(28(23)22-26)29-11-3-5-20-34-29;;;;;/h1-24H;1-20,22H;2-20H,1H3;4-19,21H,1-3H3;1-13,16-21H,14-15H2;;;;;/q5*-1;;;;;/p+1
• InChIKey: UHCHIVJYEUHBSJ-UHFFFAOYSA-O
• XLogP: 37.21
• TPSA: 253.75 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 17
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2929.68
LogP ≤ 5	37.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 158665845?

The IUPAC name of CID 158665845 (CID 158665845) is not available.

What is the SMILES notation for CID 158665845?

The canonical SMILES for CID 158665845 is CN1c2ccccc2N(c2[c-]c3c(-c4ccccn4)cccc3n2C)c2nc(-c3cccc4c3ncn4C)ccc21.Cn1ccnc1-n1ccc2ccc(-n3c4[c-]c(-n5c6ccccc6c6cccnc65)ccc4c4ccccc43)nc21.[Co].[Co].[Co].[Co].[Co].[c-]1c(N2c3ccccc3CCc3ccc(-c4ccccn4)nc32)ccc2cccc(-c3ccccn3)c12.[c-]1c2c(c3ccccc3n2[PH+](c2ccccc2)c2ccccc2)n2c3ccccc3n(-c3cccc(-n4cccn4)n3)c12.[c-]1c2c(cc3c4ccccc4n(-n4ncc5ccccc54)c13)c1ccccc1n2-c1cccc(-c2ccccn2)n1.

What is the InChIKey of CID 158665845?

The InChIKey is UHCHIVJYEUHBSJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C36H24N6P.C35H21N6.C34H22N7.C34H26N7.C33H23N4.5Co/c1-3-13-26(14-4-1)43(27-15-5-2-6-16-27)42-29-18-8-7-17-28(29)36-32(42)25-35-40(30-19-9-10-20-31(30)41(35)36)34-22-11-21-33(38-34)39-24-12-23-37-39;1-4-15-30-23(10-1)22-37-41(30)40-32-17-6-3-12-25(32)27-20-26-24-11-2-5-16-31(24)39(33(26)21-34(27)40)35-18-9-14-29(38-35)28-13-7-8-19-36-28;1-38-20-18-36-34(38)39-19-16-22-12-15-31(37-32(22)39)41-29-11-5-2-7-24(29)26-14-13-23(21-30(26)41)40-28-10-4-3-8-25(28)27-9-6-17-35-33(27)40;1-38-21-36-33-23(11-9-16-30(33)38)26-17-18-31-34(37-26)41(29-14-5-4-13-28(29)39(31)2)32-20-24-22(25-12-6-7-19-35-25)10-8-15-27(24)40(32)3;1-2-13-32-24(8-1)14-15-25-17-19-31(30-12-4-6-21-35-30)36-33(25)37(32)26-18-16-23-9-7-10-27(28(23)22-26)29-11-3-5-20-34-29;;;;;/h1-24H;1-20,22H;2-20H,1H3;4-19,21H,1-3H3;1-13,16-21H,14-15H2;;;;;/q5*-1;;;;;/p+1.

What are the key properties of CID 158665845?

CID 158665845 has a molecular weight of 2929.68 g/mol, XLogP of 37.21, 17 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158665845 is sourced from PubChem (CID 158665845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).