9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

C52H54N2S3 — CID 134391330

IUPAC9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CCCCCCCC)s5)s4)s3)ccc21
InChIInChI=1S/C52H54N2S3/c1-3-5-7-9-11-17-33-53-43-21-15-13-19-39(43)41-35-37(23-25-45(41)53)47-27-29-49(55-47)51-31-32-52(57-51)50-30-28-48(56-50)38-24-26-46-42(36-38)40-20-14-16-22-44(40)54(46)34-18-12-10-8-6-4-2/h13-16,19-32,35-36H,3-12,17-18,33-34H2,1-2H3
InChIKeyFRQSZPFOHAXQSD-UHFFFAOYSA-N
MW803.22 g/mol
LogP17.48
Rot. Bonds18

About 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole

9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (PubChem CID 134391330) has the molecular formula C52H54N2S3 and a molecular weight of 803.22 g/mol. Its IUPAC name is 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.

Molecular Properties

Compound Name9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
PubChem CID134391330
Molecular FormulaC52H54N2S3
Molecular Weight803.22 g/mol
Exact Mass802.34
IUPAC Name9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CCCCCCCC)s5)s4)s3)ccc21
InChIInChI=1S/C52H54N2S3/c1-3-5-7-9-11-17-33-53-43-21-15-13-19-39(43)41-35-37(23-25-45(41)53)47-27-29-49(55-47)51-31-32-52(57-51)50-30-28-48(56-50)38-24-26-46-42(36-38)40-20-14-16-22-44(40)54(46)34-18-12-10-8-6-4-2/h13-16,19-32,35-36H,3-12,17-18,33-34H2,1-2H3
InChIKeyFRQSZPFOHAXQSD-UHFFFAOYSA-N
XLogP17.48
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.22
LogP ≤ 517.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
The IUPAC name of 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole (CID 134391330) is 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole.
What is the SMILES notation for 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
The canonical SMILES for 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is CCCCCCCCn1c2ccccc2c2cc(-c3ccc(-c4ccc(-c5ccc(-c6ccc7c(c6)c6ccccc6n7CCCCCCCC)s5)s4)s3)ccc21.
What is the InChIKey of 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
The InChIKey is FRQSZPFOHAXQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H54N2S3/c1-3-5-7-9-11-17-33-53-43-21-15-13-19-39(43)41-35-37(23-25-45(41)53)47-27-29-49(55-47)51-31-32-52(57-51)50-30-28-48(56-50)38-24-26-46-42(36-38)40-20-14-16-22-44(40)54(46)34-18-12-10-8-6-4-2/h13-16,19-32,35-36H,3-12,17-18,33-34H2,1-2H3.
What are the key properties of 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole?
9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole has a molecular weight of 803.22 g/mol, XLogP of 17.48, 18 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-octyl-3-[5-[5-[5-(9-octylcarbazol-3-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]carbazole is sourced from PubChem (CID 134391330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).