3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole

C61H42N4S2 — CID 59236491

IUPAC3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
SMILESCC1(C)c2cc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)ccc2-c2ccc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)cc21
InChIInChI=1S/C61H42N4S2/c1-61(2)51-35-39(17-23-43-25-31-57(66-43)41-21-29-55-49(37-41)47-11-3-5-13-53(47)64(55)59-15-7-9-33-62-59)19-27-45(51)46-28-20-40(36-52(46)61)18-24-44-26-32-58(67-44)42-22-30-56-50(38-42)48-12-4-6-14-54(48)65(56)60-16-8-10-34-63-60/h3-38H,1-2H3/b23-17+,24-18+
InChIKeyDDZABRPBJBFZLE-GJHDBBOXSA-N
MW895.17 g/mol
LogP16.77
Rot. Bonds8

About 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole

3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole (PubChem CID 59236491) has the molecular formula C61H42N4S2 and a molecular weight of 895.17 g/mol. Its IUPAC name is 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole.

Molecular Properties

Compound Name3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
PubChem CID59236491
Molecular FormulaC61H42N4S2
Molecular Weight895.17 g/mol
Exact Mass894.29
IUPAC Name3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole
SMILESCC1(C)c2cc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)ccc2-c2ccc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)cc21
InChIInChI=1S/C61H42N4S2/c1-61(2)51-35-39(17-23-43-25-31-57(66-43)41-21-29-55-49(37-41)47-11-3-5-13-53(47)64(55)59-15-7-9-33-62-59)19-27-45(51)46-28-20-40(36-52(46)61)18-24-44-26-32-58(67-44)42-22-30-56-50(38-42)48-12-4-6-14-54(48)65(56)60-16-8-10-34-63-60/h3-38H,1-2H3/b23-17+,24-18+
InChIKeyDDZABRPBJBFZLE-GJHDBBOXSA-N
XLogP16.77
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500895.17
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
The IUPAC name of 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole (CID 59236491) is 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole.
What is the SMILES notation for 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
The canonical SMILES for 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole is CC1(C)c2cc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)ccc2-c2ccc(/C=C/c3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccn4)s3)cc21.
What is the InChIKey of 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
The InChIKey is DDZABRPBJBFZLE-GJHDBBOXSA-N. The full InChI is InChI=1S/C61H42N4S2/c1-61(2)51-35-39(17-23-43-25-31-57(66-43)41-21-29-55-49(37-41)47-11-3-5-13-53(47)64(55)59-15-7-9-33-62-59)19-27-45(51)46-28-20-40(36-52(46)61)18-24-44-26-32-58(67-44)42-22-30-56-50(38-42)48-12-4-6-14-54(48)65(56)60-16-8-10-34-63-60/h3-38H,1-2H3/b23-17+,24-18+.
What are the key properties of 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole?
3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole has a molecular weight of 895.17 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(E)-2-[9,9-dimethyl-7-[(E)-2-[5-(9-pyridin-2-ylcarbazol-3-yl)thiophen-2-yl]ethenyl]fluoren-2-yl]ethenyl]thiophen-2-yl]-9-pyridin-2-ylcarbazole is sourced from PubChem (CID 59236491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).