4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole

C23H35Br2F2N3 — CID 139035453

IUPAC4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole
SMILESCCCCCCCCC(CCCCCCCC)n1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C23H35Br2F2N3/c1-3-5-7-9-11-13-15-17(16-14-12-10-8-6-4-2)30-28-22-18(24)20(26)21(27)19(25)23(22)29-30/h17H,3-16H2,1-2H3
InChIKeyCRSIEJDJATZDMC-UHFFFAOYSA-N
MW551.36 g/mol
LogP9.28
Rot. Bonds15

About 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole

4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole (PubChem CID 139035453) has the molecular formula C23H35Br2F2N3 and a molecular weight of 551.36 g/mol. Its IUPAC name is 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole
PubChem CID139035453
Molecular FormulaC23H35Br2F2N3
Molecular Weight551.36 g/mol
Exact Mass549.12
IUPAC Name4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole
SMILESCCCCCCCCC(CCCCCCCC)n1nc2c(Br)c(F)c(F)c(Br)c2n1
InChIInChI=1S/C23H35Br2F2N3/c1-3-5-7-9-11-13-15-17(16-14-12-10-8-6-4-2)30-28-22-18(24)20(26)21(27)19(25)23(22)29-30/h17H,3-16H2,1-2H3
InChIKeyCRSIEJDJATZDMC-UHFFFAOYSA-N
XLogP9.28
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.36
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
The IUPAC name of 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole (CID 139035453) is 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole.
What is the SMILES notation for 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
The canonical SMILES for 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole is CCCCCCCCC(CCCCCCCC)n1nc2c(Br)c(F)c(F)c(Br)c2n1.
What is the InChIKey of 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
The InChIKey is CRSIEJDJATZDMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35Br2F2N3/c1-3-5-7-9-11-13-15-17(16-14-12-10-8-6-4-2)30-28-22-18(24)20(26)21(27)19(25)23(22)29-30/h17H,3-16H2,1-2H3.
What are the key properties of 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole?
4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole has a molecular weight of 551.36 g/mol, XLogP of 9.28, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-difluoro-2-heptadecan-9-ylbenzotriazole is sourced from PubChem (CID 139035453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).