CID 162140769

C155H144N8O4+4 — CID 162140769

About CID 162140769

CID 162140769 (PubChem CID 162140769) has the molecular formula C155H144N8O4+4 and a molecular weight of 2182.91 g/mol.

Molecular Properties

• Compound Name: CID 162140769
• PubChem CID: 162140769
• Molecular Formula: C155H144N8O4+4
• Molecular Weight: 2182.91 g/mol
• Exact Mass: 2181.13
• IUPAC Name: —
• SMILES: Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CC2)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCC2)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C32CCCCC2)cc[n+]1C
• InChI: InChI=1S/C42H41N2O.C39H37N2O.C38H35N2O.C36H31N2O/c1-28-15-17-31-32-12-11-24-43-40(32)45-39(31)38(28)37-27-30(19-25-44(37)2)29-16-18-35-36(26-29)42(22-9-4-10-23-42)34-14-6-5-13-33(34)41(35)20-7-3-8-21-41;1-25-14-16-28-29-11-10-21-40-37(29)42-36(28)35(25)34-24-27(18-22-41(34)4)26-15-17-31-33(23-26)39(19-8-5-9-20-39)32-13-7-6-12-30(32)38(31,2)3;1-24-13-15-27-28-10-9-20-39-36(28)41-35(27)34(24)33-23-26(17-21-40(33)4)25-14-16-30-32(22-25)38(18-7-8-19-38)31-12-6-5-11-29(31)37(30,2)3;1-22-11-13-25-26-8-7-18-37-34(26)39-33(25)32(22)31-21-24(15-19-38(31)4)23-12-14-28-30(20-23)36(16-17-36)29-10-6-5-9-27(29)35(28,2)3/h5-6,11-19,24-27H,3-4,7-10,20-23H2,1-2H3;6-7,10-18,21-24H,5,8-9,19-20H2,1-4H3;5-6,9-17,20-23H,7-8,18-19H2,1-4H3;5-15,18-21H,16-17H2,1-4H3/q4*+1
• InChIKey: IRQBYZRUMNDTPR-UHFFFAOYSA-N
• XLogP: 36.71
• TPSA: 119.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2182.91
LogP ≤ 5	36.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 162140769?

The IUPAC name of CID 162140769 (CID 162140769) is not available.

What is the SMILES notation for CID 162140769?

The canonical SMILES for CID 162140769 is Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CC2)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCC2)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C3(C)C)cc[n+]1C.Cc1ccc2c(oc3ncccc32)c1-c1cc(-c2ccc3c(c2)C2(CCCCC2)c2ccccc2C32CCCCC2)cc[n+]1C.

What is the InChIKey of CID 162140769?

The InChIKey is IRQBYZRUMNDTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H41N2O.C39H37N2O.C38H35N2O.C36H31N2O/c1-28-15-17-31-32-12-11-24-43-40(32)45-39(31)38(28)37-27-30(19-25-44(37)2)29-16-18-35-36(26-29)42(22-9-4-10-23-42)34-14-6-5-13-33(34)41(35)20-7-3-8-21-41;1-25-14-16-28-29-11-10-21-40-37(29)42-36(28)35(25)34-24-27(18-22-41(34)4)26-15-17-31-33(23-26)39(19-8-5-9-20-39)32-13-7-6-12-30(32)38(31,2)3;1-24-13-15-27-28-10-9-20-39-36(28)41-35(27)34(24)33-23-26(17-21-40(33)4)25-14-16-30-32(22-25)38(18-7-8-19-38)31-12-6-5-11-29(31)37(30,2)3;1-22-11-13-25-26-8-7-18-37-34(26)39-33(25)32(22)31-21-24(15-19-38(31)4)23-12-14-28-30(20-23)36(16-17-36)29-10-6-5-9-27(29)35(28,2)3/h5-6,11-19,24-27H,3-4,7-10,20-23H2,1-2H3;6-7,10-18,21-24H,5,8-9,19-20H2,1-4H3;5-6,9-17,20-23H,7-8,18-19H2,1-4H3;5-15,18-21H,16-17H2,1-4H3/q4*+1.

What are the key properties of CID 162140769?

CID 162140769 has a molecular weight of 2182.91 g/mol, XLogP of 36.71, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for CID 162140769 is sourced from PubChem (CID 162140769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).