[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone

C50H63Br2NO2 — CID 12982435

IUPAC[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone
SMILESCCCCCCCCc1ccc(C(=O)c2cc3c4cc(C(=O)c5ccc(CCCCCCCC)cc5)c(Br)cc4n(CC(CC)CCCC)c3cc2Br)cc1
InChIInChI=1S/C50H63Br2NO2/c1-5-9-12-14-16-18-21-37-23-27-39(28-24-37)49(54)43-31-41-42-32-44(50(55)40-29-25-38(26-30-40)22-19-17-15-13-10-6-2)46(52)34-48(42)53(47(41)33-45(43)51)35-36(8-4)20-11-7-3/h23-34,36H,5-22,35H2,1-4H3
InChIKeyYUCJHLPNKHPKPT-UHFFFAOYSA-N
MW869.87 g/mol
LogP15.80
Rot. Bonds24

About [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone

[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone (PubChem CID 12982435) has the molecular formula C50H63Br2NO2 and a molecular weight of 869.87 g/mol. Its IUPAC name is [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone.

Molecular Properties

Compound Name[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone
PubChem CID12982435
Molecular FormulaC50H63Br2NO2
Molecular Weight869.87 g/mol
Exact Mass867.32
IUPAC Name[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone
SMILESCCCCCCCCc1ccc(C(=O)c2cc3c4cc(C(=O)c5ccc(CCCCCCCC)cc5)c(Br)cc4n(CC(CC)CCCC)c3cc2Br)cc1
InChIInChI=1S/C50H63Br2NO2/c1-5-9-12-14-16-18-21-37-23-27-39(28-24-37)49(54)43-31-41-42-32-44(50(55)40-29-25-38(26-30-40)22-19-17-15-13-10-6-2)46(52)34-48(42)53(47(41)33-45(43)51)35-36(8-4)20-11-7-3/h23-34,36H,5-22,35H2,1-4H3
InChIKeyYUCJHLPNKHPKPT-UHFFFAOYSA-N
XLogP15.80
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds24
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.87
LogP ≤ 515.80
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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Related Compounds

9-(2-ethylhexyl)-3-N,3-N,6-N,6-N-tetramethylcarbazole-3,6-dicarboxamide
CID 100974240
2,7-dibromo-9-(2-ethylhexyl)-3,6-dinitrocarbazole
CID 12982433
2-[6-(2-aminoethyl)-9-(2-ethylhexyl)carbazol-3-yl]ethanamine
CID 170887976
1-(6-ethyloctyl)-4-octylbenzene
CID 142518839
(2E)-1-[9-(2-ethylhexyl)-6-(4-methylbenzoyl)carbazol-3-yl]-2-methoxyiminooctan-1-one
CID 166731425
2,7-dibromo-9-(2-butylheptyl)-3,6-diiodocarbazole
CID 141263543
[(Z)-1-[11-(2-ethylhexyl)-5-[4-(3,3,4,4-tetrafluorobutyl)benzoyl]benzo[a]carbazol-8-yl]ethylideneamino] acetate
CID 130327058
4-pentylbenzoyl bromide
CID 87349955
[(Z)-[1-[6-benzoyl-9-(2-ethylhexyl)carbazol-3-yl]-2-fluoroethylidene]amino] N,N-diethylcarbamate
CID 155359084
2-ethyl-1-(4-hexylphenyl)butan-1-one
CID 146007076
(4-hexyl-2-hydroxyphenyl)-phenylmethanone
CID 139676906
4-butyl-N-(2-ethylhexyl)benzamide
CID 91723782

Frequently Asked Questions

What is the IUPAC name of [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone?
The IUPAC name of [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone (CID 12982435) is [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone.
What is the SMILES notation for [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone?
The canonical SMILES for [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone is CCCCCCCCc1ccc(C(=O)c2cc3c4cc(C(=O)c5ccc(CCCCCCCC)cc5)c(Br)cc4n(CC(CC)CCCC)c3cc2Br)cc1.
What is the InChIKey of [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone?
The InChIKey is YUCJHLPNKHPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63Br2NO2/c1-5-9-12-14-16-18-21-37-23-27-39(28-24-37)49(54)43-31-41-42-32-44(50(55)40-29-25-38(26-30-40)22-19-17-15-13-10-6-2)46(52)34-48(42)53(47(41)33-45(43)51)35-36(8-4)20-11-7-3/h23-34,36H,5-22,35H2,1-4H3.
What are the key properties of [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone?
[2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone has a molecular weight of 869.87 g/mol, XLogP of 15.80, 24 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,7-dibromo-9-(2-ethylhexyl)-6-(4-octylbenzoyl)carbazol-3-yl]-(4-octylphenyl)methanone is sourced from PubChem (CID 12982435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).