2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole

C37H45Br2NS2 — CID 155626959

IUPAC2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21
InChIInChI=1S/C37H45Br2NS2/c1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37/h17-26,29H,3-16H2,1-2H3
InChIKeyCRLMTPLVYLZYEN-UHFFFAOYSA-N
MW727.72 g/mol
LogP14.82
Rot. Bonds17

About 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole

2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole (PubChem CID 155626959) has the molecular formula C37H45Br2NS2 and a molecular weight of 727.72 g/mol. Its IUPAC name is 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole.

Molecular Properties

Compound Name2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
PubChem CID155626959
Molecular FormulaC37H45Br2NS2
Molecular Weight727.72 g/mol
Exact Mass725.14
IUPAC Name2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole
SMILESCCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21
InChIInChI=1S/C37H45Br2NS2/c1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37/h17-26,29H,3-16H2,1-2H3
InChIKeyCRLMTPLVYLZYEN-UHFFFAOYSA-N
XLogP14.82
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.72
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
The IUPAC name of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole (CID 155626959) is 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole.
What is the SMILES notation for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
The canonical SMILES for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole is CCCCCCCCC(CCCCCCCC)n1c2cc(-c3sccc3Br)ccc2c2ccc(-c3sccc3Br)cc21.
What is the InChIKey of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
The InChIKey is CRLMTPLVYLZYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H45Br2NS2/c1-3-5-7-9-11-13-15-29(16-14-12-10-8-6-4-2)40-34-25-27(36-32(38)21-23-41-36)17-19-30(34)31-20-18-28(26-35(31)40)37-33(39)22-24-42-37/h17-26,29H,3-16H2,1-2H3.
What are the key properties of 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole?
2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole has a molecular weight of 727.72 g/mol, XLogP of 14.82, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(3-bromothiophen-2-yl)-9-heptadecan-9-ylcarbazole is sourced from PubChem (CID 155626959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).