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

C99H108N2O6 — CID 90067720

IUPAC3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2n3-c2ccc(-c3cc(C(=O)O)cc(-c4ccc(-n5c6ccc(-c7ccc(OCC(CC)CCCC)cc7)cc6c6cc(-c7ccc(OCC(CC)CCCC)cc7)ccc65)cc4)c3)cc2)cc1
InChIInChI=1S/C99H108N2O6/c1-9-17-21-68(13-5)64-104-87-45-29-72(30-46-87)78-37-53-95-91(60-78)92-61-79(73-31-47-88(48-32-73)105-65-69(14-6)22-18-10-2)38-54-96(92)100(95)85-41-25-76(26-42-85)82-57-83(59-84(58-82)99(102)103)77-27-43-86(44-28-77)101-97-55-39-80(74-33-49-89(50-34-74)106-66-70(15-7)23-19-11-3)62-93(97)94-63-81(40-56-98(94)101)75-35-51-90(52-36-75)107-67-71(16-8)24-20-12-4/h25-63,68-71H,9-24,64-67H2,1-8H3,(H,102,103)
InChIKeyAKNJYWAUEOEFEP-UHFFFAOYSA-N
MW1421.96 g/mol
LogP27.96
Rot. Bonds37

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

3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid (PubChem CID 90067720) has the molecular formula C99H108N2O6 and a molecular weight of 1421.96 g/mol. Its IUPAC name is 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid
PubChem CID90067720
Molecular FormulaC99H108N2O6
Molecular Weight1421.96 g/mol
Exact Mass1420.82
IUPAC Name3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid
SMILESCCCCC(CC)COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2n3-c2ccc(-c3cc(C(=O)O)cc(-c4ccc(-n5c6ccc(-c7ccc(OCC(CC)CCCC)cc7)cc6c6cc(-c7ccc(OCC(CC)CCCC)cc7)ccc65)cc4)c3)cc2)cc1
InChIInChI=1S/C99H108N2O6/c1-9-17-21-68(13-5)64-104-87-45-29-72(30-46-87)78-37-53-95-91(60-78)92-61-79(73-31-47-88(48-32-73)105-65-69(14-6)22-18-10-2)38-54-96(92)100(95)85-41-25-76(26-42-85)82-57-83(59-84(58-82)99(102)103)77-27-43-86(44-28-77)101-97-55-39-80(74-33-49-89(50-34-74)106-66-70(15-7)23-19-11-3)62-93(97)94-63-81(40-56-98(94)101)75-35-51-90(52-36-75)107-67-71(16-8)24-20-12-4/h25-63,68-71H,9-24,64-67H2,1-8H3,(H,102,103)
InChIKeyAKNJYWAUEOEFEP-UHFFFAOYSA-N
XLogP27.96
TPSA84.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds37
Heavy Atoms107
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001421.96
LogP ≤ 527.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid?
The IUPAC name of 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid (CID 90067720) is 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid.
What is the SMILES notation for 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid?
The canonical SMILES for 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid is CCCCC(CC)COc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCC(CC)CCCC)cc4)ccc2n3-c2ccc(-c3cc(C(=O)O)cc(-c4ccc(-n5c6ccc(-c7ccc(OCC(CC)CCCC)cc7)cc6c6cc(-c7ccc(OCC(CC)CCCC)cc7)ccc65)cc4)c3)cc2)cc1.
What is the InChIKey of 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid?
The InChIKey is AKNJYWAUEOEFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H108N2O6/c1-9-17-21-68(13-5)64-104-87-45-29-72(30-46-87)78-37-53-95-91(60-78)92-61-79(73-31-47-88(48-32-73)105-65-69(14-6)22-18-10-2)38-54-96(92)100(95)85-41-25-76(26-42-85)82-57-83(59-84(58-82)99(102)103)77-27-43-86(44-28-77)101-97-55-39-80(74-33-49-89(50-34-74)106-66-70(15-7)23-19-11-3)62-93(97)94-63-81(40-56-98(94)101)75-35-51-90(52-36-75)107-67-71(16-8)24-20-12-4/h25-63,68-71H,9-24,64-67H2,1-8H3,(H,102,103).
What are the key properties of 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid?
3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid has a molecular weight of 1421.96 g/mol, XLogP of 27.96, 37 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-[3,6-bis[4-(2-ethylhexoxy)phenyl]carbazol-9-yl]phenyl]benzoic acid is sourced from PubChem (CID 90067720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).