6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride

C36H26Cl4N4 — CID 44578522

About 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride

6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (PubChem CID 44578522) has the molecular formula C36H26Cl4N4 and a molecular weight of 656.44 g/mol. Its IUPAC name is 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.

Molecular Properties

• Compound Name: 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
• PubChem CID: 44578522
• Molecular Formula: C36H26Cl4N4
• Molecular Weight: 656.44 g/mol
• Exact Mass: 654.09
• IUPAC Name: 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride
• SMILES: Clc1ccc2[nH]c3c[n+](Cc4ccc(-c5ccc(C[n+]6ccc7c(c6)[nH]c6ccc(Cl)cc67)cc5)cc4)ccc3c2c1.[Cl-].[Cl-]
• InChI: InChI=1S/C36H24Cl2N4.2ClH/c37-27-9-11-33-31(17-27)29-13-15-41(21-35(29)39-33)19-23-1-5-25(6-2-23)26-7-3-24(4-8-26)20-42-16-14-30-32-18-28(38)10-12-34(32)40-36(30)22-42;;/h1-18,21-22H,19-20H2;2*1H
• InChIKey: ZRVSOQVTWFUDTN-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 39.34 Ų
• H-Bond Donors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	656.44
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?

The IUPAC name of 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride (CID 44578522) is 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride.

What is the SMILES notation for 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?

The canonical SMILES for 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is Clc1ccc2[nH]c3c[n+](Cc4ccc(-c5ccc(C[n+]6ccc7c(c6)[nH]c6ccc(Cl)cc67)cc5)cc4)ccc3c2c1.[Cl-].[Cl-].

What is the InChIKey of 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?

The InChIKey is ZRVSOQVTWFUDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2N4.2ClH/c37-27-9-11-33-31(17-27)29-13-15-41(21-35(29)39-33)19-23-1-5-25(6-2-23)26-7-3-24(4-8-26)20-42-16-14-30-32-18-28(38)10-12-34(32)40-36(30)22-42;;/h1-18,21-22H,19-20H2;2*1H.

What are the key properties of 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride?

6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride has a molecular weight of 656.44 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[[4-[4-[(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)methyl]phenyl]phenyl]methyl]-9H-pyrido[3,4-b]indol-2-ium dichloride is sourced from PubChem (CID 44578522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).