2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate

C46H42N2O3 — CID 147029302

IUPAC2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCCOCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C46H42N2O3/c1-4-27-46(2,3)45(49)51-29-28-50-31-32-17-26-44-40(30-32)39-13-7-10-16-43(39)48(44)36-24-20-34(21-25-36)33-18-22-35(23-19-33)47-41-14-8-5-11-37(41)38-12-6-9-15-42(38)47/h5-26,30H,4,27-29,31H2,1-3H3
InChIKeyAXGYRMVSWVEQOR-UHFFFAOYSA-N
MW670.85 g/mol
LogP11.43
Rot. Bonds11

About 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate

2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate (PubChem CID 147029302) has the molecular formula C46H42N2O3 and a molecular weight of 670.85 g/mol. Its IUPAC name is 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate.

Molecular Properties

Compound Name2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate
PubChem CID147029302
Molecular FormulaC46H42N2O3
Molecular Weight670.85 g/mol
Exact Mass670.32
IUPAC Name2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate
SMILESCCCC(C)(C)C(=O)OCCOCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C46H42N2O3/c1-4-27-46(2,3)45(49)51-29-28-50-31-32-17-26-44-40(30-32)39-13-7-10-16-43(39)48(44)36-24-20-34(21-25-36)33-18-22-35(23-19-33)47-41-14-8-5-11-37(41)38-12-6-9-15-42(38)47/h5-26,30H,4,27-29,31H2,1-3H3
InChIKeyAXGYRMVSWVEQOR-UHFFFAOYSA-N
XLogP11.43
TPSA45.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.85
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate with MolForge

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Related Compounds

2-methylpentan-2-yl 2-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]acetate
CID 163588358
[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 4-(2-methylbutan-2-yl)benzoate;molecular hydrogen
CID 159115157
9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-(6-pentoxyhexyl)carbazole
CID 59273670
[9-[4-[4-[3-(hydroxymethyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]methanol
CID 58625620
3-(4-bromophenyl)-9-[4-[4-[[4-[[4-[4-[3-(4-bromophenyl)carbazol-9-yl]phenyl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]phenyl]carbazole
CID 163550993
4-[[4-[3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-(2-methylhexan-2-yloxycarbonyloxy)butoxymethyl]anilino]phenyl]carbazol-9-yl]phenyl]methoxy]butyl 2-methylhexan-2-yl carbonate
CID 146213640
(1-butylcyclopentyl) 4-[[4-[2-[9-[4-[4-(1-butylcyclopentyl)oxycarbonyloxybutoxymethyl]phenyl]carbazol-3-yl]carbazol-9-yl]phenyl]methoxy]butyl carbonate
CID 146213668
disodium;bis[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl] 5-sulfinatobenzene-1,3-dicarboxylate;bis[[3,5-di(carbazol-9-yl)phenyl]methyl] 5-sulfinatobenzene-1,3-dicarboxylate;dihydroxide
CID 158490841
9-(4-butylphenyl)-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 163903365
3-butyl-6-(4-carbazol-9-ylphenyl)-9-[4-(10-phenylanthracen-9-yl)phenyl]carbazole
CID 59306813
9-(4-phenylphenyl)-3-[4-[4-[(4-phenylphenyl)methyl]phenyl]phenyl]carbazole
CID 158819686
3-ethyl-9-[4-[9-[4-(10-phenylanthracen-9-yl)phenyl]carbazol-3-yl]phenyl]-6-propylcarbazole
CID 147345719

Frequently Asked Questions

What is the IUPAC name of 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate?
The IUPAC name of 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate (CID 147029302) is 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate.
What is the SMILES notation for 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate?
The canonical SMILES for 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate is CCCC(C)(C)C(=O)OCCOCc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate?
The InChIKey is AXGYRMVSWVEQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42N2O3/c1-4-27-46(2,3)45(49)51-29-28-50-31-32-17-26-44-40(30-32)39-13-7-10-16-43(39)48(44)36-24-20-34(21-25-36)33-18-22-35(23-19-33)47-41-14-8-5-11-37(41)38-12-6-9-15-42(38)47/h5-26,30H,4,27-29,31H2,1-3H3.
What are the key properties of 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate?
2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate has a molecular weight of 670.85 g/mol, XLogP of 11.43, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methoxy]ethyl 2,2-dimethylpentanoate is sourced from PubChem (CID 147029302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).