6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium

C26H18Cl2N4+2 — CID 44578492

IUPAC6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESClc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1
InChIInChI=1S/C26H16Cl2N4/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32/h3-8,11-16H,9-10H2/p+2
InChIKeyCDHAGEOBOKMENN-UHFFFAOYSA-P
MW457.36 g/mol
LogP5.54
Rot. Bonds2

About 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium

6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium (PubChem CID 44578492) has the molecular formula C26H18Cl2N4+2 and a molecular weight of 457.36 g/mol. Its IUPAC name is 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium.

Molecular Properties

Compound Name6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium
PubChem CID44578492
Molecular FormulaC26H18Cl2N4+2
Molecular Weight457.36 g/mol
Exact Mass456.09
IUPAC Name6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium
SMILESClc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1
InChIInChI=1S/C26H16Cl2N4/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32/h3-8,11-16H,9-10H2/p+2
InChIKeyCDHAGEOBOKMENN-UHFFFAOYSA-P
XLogP5.54
TPSA39.34 Ų
H-Bond Donors2
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.36
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-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-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium?
The IUPAC name of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium (CID 44578492) is 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium.
What is the SMILES notation for 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium?
The canonical SMILES for 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium is Clc1ccc2[nH]c3c[n+](CC#CC[n+]4ccc5c(c4)[nH]c4ccc(Cl)cc45)ccc3c2c1.
What is the InChIKey of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium?
The InChIKey is CDHAGEOBOKMENN-UHFFFAOYSA-P. The full InChI is InChI=1S/C26H16Cl2N4/c27-17-3-5-23-21(13-17)19-7-11-31(15-25(19)29-23)9-1-2-10-32-12-8-20-22-14-18(28)4-6-24(22)30-26(20)16-32/h3-8,11-16H,9-10H2/p+2.
What are the key properties of 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium?
6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium has a molecular weight of 457.36 g/mol, XLogP of 5.54, 2 rotatable bonds, 2 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[4-(6-chloro-9H-pyrido[3,4-b]indol-2-ium-2-yl)but-2-ynyl]-9H-pyrido[3,4-b]indol-2-ium is sourced from PubChem (CID 44578492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).