2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium

C47H47N2O2S+ — CID 137147221

IUPAC2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium
SMILESCCCC(C)n1c(=CC=C2CCC(C=CC3=[N+](C(C)CCC)c4cccc5cccc3c45)=C2S(=O)(=O)c2ccccc2)c2cccc3cccc1c32
InChIInChI=1S/C47H47N2O2S/c1-5-14-32(3)48-41(39-22-10-16-34-18-12-24-43(48)45(34)39)30-28-36-26-27-37(47(36)52(50,51)38-20-8-7-9-21-38)29-31-42-40-23-11-17-35-19-13-25-44(46(35)40)49(42)33(4)15-6-2/h7-13,16-25,28-33H,5-6,14-15,26-27H2,1-4H3/q+1
InChIKeyOFZCCZHIFOPENJ-UHFFFAOYSA-N
MW703.97 g/mol
LogP11.15
Rot. Bonds11

About 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium

2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium (PubChem CID 137147221) has the molecular formula C47H47N2O2S+ and a molecular weight of 703.97 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium.

Molecular Properties

Compound Name2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium
PubChem CID137147221
Molecular FormulaC47H47N2O2S+
Molecular Weight703.97 g/mol
Exact Mass703.34
IUPAC Name2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium
SMILESCCCC(C)n1c(=CC=C2CCC(C=CC3=[N+](C(C)CCC)c4cccc5cccc3c45)=C2S(=O)(=O)c2ccccc2)c2cccc3cccc1c32
InChIInChI=1S/C47H47N2O2S/c1-5-14-32(3)48-41(39-22-10-16-34-18-12-24-43(48)45(34)39)30-28-36-26-27-37(47(36)52(50,51)38-20-8-7-9-21-38)29-31-42-40-23-11-17-35-19-13-25-44(46(35)40)49(42)33(4)15-6-2/h7-13,16-25,28-33H,5-6,14-15,26-27H2,1-4H3/q+1
InChIKeyOFZCCZHIFOPENJ-UHFFFAOYSA-N
XLogP11.15
TPSA42.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.97
LogP ≤ 511.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium (CID 137147221) is 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium is CCCC(C)n1c(=CC=C2CCC(C=CC3=[N+](C(C)CCC)c4cccc5cccc3c45)=C2S(=O)(=O)c2ccccc2)c2cccc3cccc1c32.
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium?
The InChIKey is OFZCCZHIFOPENJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H47N2O2S/c1-5-14-32(3)48-41(39-22-10-16-34-18-12-24-43(48)45(34)39)30-28-36-26-27-37(47(36)52(50,51)38-20-8-7-9-21-38)29-31-42-40-23-11-17-35-19-13-25-44(46(35)40)49(42)33(4)15-6-2/h7-13,16-25,28-33H,5-6,14-15,26-27H2,1-4H3/q+1.
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium?
2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium has a molecular weight of 703.97 g/mol, XLogP of 11.15, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonyl)-3-[2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclopenten-1-yl]ethenyl]-1-pentan-2-ylbenzo[cd]indol-1-ium is sourced from PubChem (CID 137147221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).