2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid

C79H92N2O2 — CID 101448358

IUPAC2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)cc5c5nc6cc(C(=O)O)ccc6nc5c4c3)cc21
InChIInChI=1S/C79H92N2O2/c1-5-9-13-17-21-29-47-78(48-30-22-18-14-10-6-2)69-35-27-25-33-63(69)65-44-39-58(53-71(65)78)56-37-42-61-62-43-38-57(52-68(62)76-75(67(61)51-56)80-73-46-41-60(77(82)83)55-74(73)81-76)59-40-45-66-64-34-26-28-36-70(64)79(72(66)54-59,49-31-23-19-15-11-7-3)50-32-24-20-16-12-8-4/h25-28,33-46,51-55H,5-24,29-32,47-50H2,1-4H3,(H,82,83)
InChIKeyBJRCHDBDPYNRQO-UHFFFAOYSA-N
MW1101.62 g/mol
LogP23.66
Rot. Bonds31

About 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid

2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid (PubChem CID 101448358) has the molecular formula C79H92N2O2 and a molecular weight of 1101.62 g/mol. Its IUPAC name is 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid.

Molecular Properties

Compound Name2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
PubChem CID101448358
Molecular FormulaC79H92N2O2
Molecular Weight1101.62 g/mol
Exact Mass1100.72
IUPAC Name2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid
SMILESCCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)cc5c5nc6cc(C(=O)O)ccc6nc5c4c3)cc21
InChIInChI=1S/C79H92N2O2/c1-5-9-13-17-21-29-47-78(48-30-22-18-14-10-6-2)69-35-27-25-33-63(69)65-44-39-58(53-71(65)78)56-37-42-61-62-43-38-57(52-68(62)76-75(67(61)51-56)80-73-46-41-60(77(82)83)55-74(73)81-76)59-40-45-66-64-34-26-28-36-70(64)79(72(66)54-59,49-31-23-19-15-11-7-3)50-32-24-20-16-12-8-4/h25-28,33-46,51-55H,5-24,29-32,47-50H2,1-4H3,(H,82,83)
InChIKeyBJRCHDBDPYNRQO-UHFFFAOYSA-N
XLogP23.66
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds31
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001101.62
LogP ≤ 523.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-[7-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]anilino]phenyl]-9,9-dioctylfluoren-2-yl]-N-[4-[N-(3-carboxyphenyl)-4-(9,9-dioctylfluoren-2-yl)anilino]phenyl]anilino]benzoic acid
CID 101050467
1-[4-(9,9-dihexylfluoren-2-yl)phenyl]ethanone
CID 142722854
9,9-dioctyl-2-(4-phenylphenyl)fluorene
CID 101073015
9,9-dihexylfluorene-2,7-dicarboxylic acid
CID 23089428
1,3-bis(9,9-dihexylfluoren-2-yl)propane-1,3-dione
CID 141179723
4-[4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenyl]phenol
CID 102433647
4-[7-(9,9-dihexylfluoren-2-yl)-9,9-dihexylfluoren-2-yl]phenol
CID 102433649
[4-[10-[4-(9,9-dihexylfluorene-2-carbonyl)phenyl]anthracen-9-yl]phenyl]-(9,9-dihexylfluoren-2-yl)methanone
CID 102418466
9,9-didodecyl-2,7-diphenylfluorene
CID 139911375
4-(9,9-dihexylfluoren-2-yl)-2-phenyl-6-pyridin-2-ylpyridine
CID 67471921
4,9-bis(9,9-dihexylfluoren-2-yl)-16,17-didodecyl-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1,3,6,9,11,13,15,17,19-nonaene
CID 132538604
6-[9-(6-aminohexyl)-2,7-bis(9,9-dihexylfluoren-2-yl)fluoren-9-yl]hexan-1-amine
CID 101479425

Frequently Asked Questions

What is the IUPAC name of 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid?
The IUPAC name of 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid (CID 101448358) is 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid.
What is the SMILES notation for 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid?
The canonical SMILES for 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid is CCCCCCCCC1(CCCCCCCC)c2ccccc2-c2ccc(-c3ccc4c5ccc(-c6ccc7c(c6)C(CCCCCCCC)(CCCCCCCC)c6ccccc6-7)cc5c5nc6cc(C(=O)O)ccc6nc5c4c3)cc21.
What is the InChIKey of 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid?
The InChIKey is BJRCHDBDPYNRQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H92N2O2/c1-5-9-13-17-21-29-47-78(48-30-22-18-14-10-6-2)69-35-27-25-33-63(69)65-44-39-58(53-71(65)78)56-37-42-61-62-43-38-57(52-68(62)76-75(67(61)51-56)80-73-46-41-60(77(82)83)55-74(73)81-76)59-40-45-66-64-34-26-28-36-70(64)79(72(66)54-59,49-31-23-19-15-11-7-3)50-32-24-20-16-12-8-4/h25-28,33-46,51-55H,5-24,29-32,47-50H2,1-4H3,(H,82,83).
What are the key properties of 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid?
2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid has a molecular weight of 1101.62 g/mol, XLogP of 23.66, 31 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(9,9-dioctylfluoren-2-yl)phenanthro[9,10-b]quinoxaline-11-carboxylic acid is sourced from PubChem (CID 101448358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).