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

C83H76N2O6 — CID 90067753

IUPAC3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid
SMILESCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCCCC)cc4)ccc2n3-c2ccc(-c3cc(C(=O)O)cc(-c4ccc(-n5c6ccc(-c7ccc(OCCCC)cc7)cc6c6cc(-c7ccc(OCCCC)cc7)ccc65)cc4)c3)cc2)cc1
InChIInChI=1S/C83H76N2O6/c1-5-9-45-88-71-33-17-56(18-34-71)62-25-41-79-75(52-62)76-53-63(57-19-35-72(36-20-57)89-46-10-6-2)26-42-80(76)84(79)69-29-13-60(14-30-69)66-49-67(51-68(50-66)83(86)87)61-15-31-70(32-16-61)85-81-43-27-64(58-21-37-73(38-22-58)90-47-11-7-3)54-77(81)78-55-65(28-44-82(78)85)59-23-39-74(40-24-59)91-48-12-8-4/h13-44,49-55H,5-12,45-48H2,1-4H3,(H,86,87)
InChIKeyRZDQKYCNZCZJIH-UHFFFAOYSA-N
MW1197.53 g/mol
LogP22.30
Rot. Bonds25

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

3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid (PubChem CID 90067753) has the molecular formula C83H76N2O6 and a molecular weight of 1197.53 g/mol. Its IUPAC name is 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid
PubChem CID90067753
Molecular FormulaC83H76N2O6
Molecular Weight1197.53 g/mol
Exact Mass1196.57
IUPAC Name3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid
SMILESCCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCCCC)cc4)ccc2n3-c2ccc(-c3cc(C(=O)O)cc(-c4ccc(-n5c6ccc(-c7ccc(OCCCC)cc7)cc6c6cc(-c7ccc(OCCCC)cc7)ccc65)cc4)c3)cc2)cc1
InChIInChI=1S/C83H76N2O6/c1-5-9-45-88-71-33-17-56(18-34-71)62-25-41-79-75(52-62)76-53-63(57-19-35-72(36-20-57)89-46-10-6-2)26-42-80(76)84(79)69-29-13-60(14-30-69)66-49-67(51-68(50-66)83(86)87)61-15-31-70(32-16-61)85-81-43-27-64(58-21-37-73(38-22-58)90-47-11-7-3)54-77(81)78-55-65(28-44-82(78)85)59-23-39-74(40-24-59)91-48-12-8-4/h13-44,49-55H,5-12,45-48H2,1-4H3,(H,86,87)
InChIKeyRZDQKYCNZCZJIH-UHFFFAOYSA-N
XLogP22.30
TPSA84.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001197.53
LogP ≤ 522.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid?
The IUPAC name of 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid (CID 90067753) is 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid.
What is the SMILES notation for 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid?
The canonical SMILES for 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid is CCCCOc1ccc(-c2ccc3c(c2)c2cc(-c4ccc(OCCCC)cc4)ccc2n3-c2ccc(-c3cc(C(=O)O)cc(-c4ccc(-n5c6ccc(-c7ccc(OCCCC)cc7)cc6c6cc(-c7ccc(OCCCC)cc7)ccc65)cc4)c3)cc2)cc1.
What is the InChIKey of 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid?
The InChIKey is RZDQKYCNZCZJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H76N2O6/c1-5-9-45-88-71-33-17-56(18-34-71)62-25-41-79-75(52-62)76-53-63(57-19-35-72(36-20-57)89-46-10-6-2)26-42-80(76)84(79)69-29-13-60(14-30-69)66-49-67(51-68(50-66)83(86)87)61-15-31-70(32-16-61)85-81-43-27-64(58-21-37-73(38-22-58)90-47-11-7-3)54-77(81)78-55-65(28-44-82(78)85)59-23-39-74(40-24-59)91-48-12-8-4/h13-44,49-55H,5-12,45-48H2,1-4H3,(H,86,87).
What are the key properties of 3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid?
3,5-bis[4-[3,6-bis(4-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid has a molecular weight of 1197.53 g/mol, XLogP of 22.30, 25 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-butoxyphenyl)carbazol-9-yl]phenyl]benzoic acid is sourced from PubChem (CID 90067753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).