[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate

C44H47N2O4S+ — CID 136623952

IUPAC[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate
SMILESCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)s3)=C2O)C(C)(C)c2cc(OC=O)ccc21
InChIInChI=1S/C44H46N2O4S/c1-10-11-20-45-35-17-14-28(50-25-47)23-32(35)44(8,9)37(45)24-31-40(48)39(41(31)49)36-18-19-38(51-36)46-33-15-12-26(42(2,3)4)21-29(33)30-22-27(43(5,6)7)13-16-34(30)46/h12-19,21-25H,10-11,20H2,1-9H3/p+1
InChIKeyWXIATWUZDUXBRO-UHFFFAOYSA-O
MW699.94 g/mol
LogP10.63
Rot. Bonds8

About [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate

[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate (PubChem CID 136623952) has the molecular formula C44H47N2O4S+ and a molecular weight of 699.94 g/mol. Its IUPAC name is [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate.

Molecular Properties

Compound Name[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate
PubChem CID136623952
Molecular FormulaC44H47N2O4S+
Molecular Weight699.94 g/mol
Exact Mass699.33
IUPAC Name[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate
SMILESCCCC[N+]1=C(/C=C2/C(=O)C(c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)s3)=C2O)C(C)(C)c2cc(OC=O)ccc21
InChIInChI=1S/C44H46N2O4S/c1-10-11-20-45-35-17-14-28(50-25-47)23-32(35)44(8,9)37(45)24-31-40(48)39(41(31)49)36-18-19-38(51-36)46-33-15-12-26(42(2,3)4)21-29(33)30-22-27(43(5,6)7)13-16-34(30)46/h12-19,21-25H,10-11,20H2,1-9H3/p+1
InChIKeyWXIATWUZDUXBRO-UHFFFAOYSA-O
XLogP10.63
TPSA71.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.94
LogP ≤ 510.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate?
The IUPAC name of [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate (CID 136623952) is [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate.
What is the SMILES notation for [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate?
The canonical SMILES for [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate is CCCC[N+]1=C(/C=C2/C(=O)C(c3ccc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)s3)=C2O)C(C)(C)c2cc(OC=O)ccc21.
What is the InChIKey of [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate?
The InChIKey is WXIATWUZDUXBRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C44H46N2O4S/c1-10-11-20-45-35-17-14-28(50-25-47)23-32(35)44(8,9)37(45)24-31-40(48)39(41(31)49)36-18-19-38(51-36)46-33-15-12-26(42(2,3)4)21-29(33)30-22-27(43(5,6)7)13-16-34(30)46/h12-19,21-25H,10-11,20H2,1-9H3/p+1.
What are the key properties of [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate?
[1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate has a molecular weight of 699.94 g/mol, XLogP of 10.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-butyl-2-[(E)-[3-[5-(3,6-ditert-butylcarbazol-9-yl)thiophen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]methyl]-3,3-dimethylindol-1-ium-5-yl] formate is sourced from PubChem (CID 136623952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).