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

C36H26Cl2N4+2 — CID 44578523

IUPAC6-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
SMILESClc1ccc2[nH]c3c[n+](Cc4ccc(-c5ccc(C[n+]6ccc7c(c6)[nH]c6ccc(Cl)cc67)cc5)cc4)ccc3c2c1
InChIInChI=1S/C36H24Cl2N4/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/p+2
InChIKeyAEQJHSKKHDCKNU-UHFFFAOYSA-P
MW585.54 g/mol
LogP8.60
Rot. Bonds5

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

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 (PubChem CID 44578523) has the molecular formula C36H26Cl2N4+2 and a molecular weight of 585.54 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.

Molecular Properties

Compound Name6-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
PubChem CID44578523
Molecular FormulaC36H26Cl2N4+2
Molecular Weight585.54 g/mol
Exact Mass584.15
IUPAC Name6-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
SMILESClc1ccc2[nH]c3c[n+](Cc4ccc(-c5ccc(C[n+]6ccc7c(c6)[nH]c6ccc(Cl)cc67)cc5)cc4)ccc3c2c1
InChIInChI=1S/C36H24Cl2N4/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/p+2
InChIKeyAEQJHSKKHDCKNU-UHFFFAOYSA-P
XLogP8.60
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.54
LogP ≤ 58.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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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?
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 (CID 44578523) 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.
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?
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 is Clc1ccc2[nH]c3c[n+](Cc4ccc(-c5ccc(C[n+]6ccc7c(c6)[nH]c6ccc(Cl)cc67)cc5)cc4)ccc3c2c1.
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?
The InChIKey is AEQJHSKKHDCKNU-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H24Cl2N4/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/p+2.
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?
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 has a molecular weight of 585.54 g/mol, XLogP of 8.60, 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 is sourced from PubChem (CID 44578523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).