3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid

C87H100N2O6 — CID 90067763

IUPAC3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2n3-c2cc(C(=O)O)cc(-n3c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4c4cc(-c5ccc(OCC(CC)CCCC)cc5)ccc43)c2)cc1
InChIInChI=1S/C87H100N2O6/c1-9-17-21-60(13-5)56-92-75-37-25-64(26-38-75)68-33-45-83-79(51-68)80-52-69(65-27-39-76(40-28-65)93-57-61(14-6)22-18-10-2)34-46-84(80)88(83)73-49-72(87(90)91)50-74(55-73)89-85-47-35-70(66-29-41-77(42-30-66)94-58-62(15-7)23-19-11-3)53-81(85)82-54-71(36-48-86(82)89)67-31-43-78(44-32-67)95-59-63(16-8)24-20-12-4/h25-55,60-63H,9-24,56-59H2,1-8H3,(H,90,91)
InChIKeyCXLZLLKNYWWMBL-UHFFFAOYSA-N
MW1269.76 g/mol
LogP24.63
Rot. Bonds35

About 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid

3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid (PubChem CID 90067763) has the molecular formula C87H100N2O6 and a molecular weight of 1269.76 g/mol. Its IUPAC name is 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid
PubChem CID90067763
Molecular FormulaC87H100N2O6
Molecular Weight1269.76 g/mol
Exact Mass1268.76
IUPAC Name3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2n3-c2cc(C(=O)O)cc(-n3c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4c4cc(-c5ccc(OCC(CC)CCCC)cc5)ccc43)c2)cc1
InChIInChI=1S/C87H100N2O6/c1-9-17-21-60(13-5)56-92-75-37-25-64(26-38-75)68-33-45-83-79(51-68)80-52-69(65-27-39-76(40-28-65)93-57-61(14-6)22-18-10-2)34-46-84(80)88(83)73-49-72(87(90)91)50-74(55-73)89-85-47-35-70(66-29-41-77(42-30-66)94-58-62(15-7)23-19-11-3)53-81(85)82-54-71(36-48-86(82)89)67-31-43-78(44-32-67)95-59-63(16-8)24-20-12-4/h25-55,60-63H,9-24,56-59H2,1-8H3,(H,90,91)
InChIKeyCXLZLLKNYWWMBL-UHFFFAOYSA-N
XLogP24.63
TPSA84.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001269.76
LogP ≤ 524.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3,6-bis[4-(2-ethylhexoxy)phenyl]-9H-carbazole
CID 67067487
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
1,4-bis[(2S)-2-ethylhexoxy]benzene
CID 67003802
4-[3,6-bis[4-(2-ethylhexoxy)phenyl]-1,2-dihydrocarbazol-9-yl]benzonitrile
CID 118892374
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
3,5-bis[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]benzaldehyde
CID 87321232
9-[4-(2-butyloctoxy)phenyl]-3,6-difluorocarbazole
CID 102281660
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
1-[(2E,4E)-3,4-dimethyl-5-phenylhexa-2,4-dien-2-yl]-4-(2-ethylhexoxy)benzene
CID 59296842
4-[4-(4-bromooctoxy)phenyl]benzoic acid
CID 21182331
6-[4-(2-ethylhexoxy)phenyl]-1H-1,3,5-triazin-2-one
CID 22363294
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid?
The IUPAC name of 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid (CID 90067763) is 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid.
What is the SMILES notation for 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid?
The canonical SMILES for 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid is CCCCC(CC)COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2n3-c2cc(C(=O)O)cc(-n3c4ccc(-c5ccc(OCC(CC)CCCC)cc5)cc4c4cc(-c5ccc(OCC(CC)CCCC)cc5)ccc43)c2)cc1.
What is the InChIKey of 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid?
The InChIKey is CXLZLLKNYWWMBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H100N2O6/c1-9-17-21-60(13-5)56-92-75-37-25-64(26-38-75)68-33-45-83-79(51-68)80-52-69(65-27-39-76(40-28-65)93-57-61(14-6)22-18-10-2)34-46-84(80)88(83)73-49-72(87(90)91)50-74(55-73)89-85-47-35-70(66-29-41-77(42-30-66)94-58-62(15-7)23-19-11-3)53-81(85)82-54-71(36-48-86(82)89)67-31-43-78(44-32-67)95-59-63(16-8)24-20-12-4/h25-55,60-63H,9-24,56-59H2,1-8H3,(H,90,91).
What are the key properties of 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid?
3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid has a molecular weight of 1269.76 g/mol, XLogP of 24.63, 35 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]benzoic acid is sourced from PubChem (CID 90067763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).