[4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane

C91H84Al2N4O6S2 — CID 140587352

IUPAC[4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)c(Sc3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)cc2-c2cc(Sc3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)c(C)cc21
InChIInChI=1S/C55H62O2S2.4C9H7NO.2Al/c1-5-7-9-11-13-15-33-55(34-16-14-12-10-8-6-2)51-35-39(3)53(58-47-29-21-43(22-30-47)41-17-25-45(56)26-18-41)37-49(51)50-38-54(40(4)36-52(50)55)59-48-31-23-44(24-32-48)42-19-27-46(57)28-20-42;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h17-32,35-38,56-57H,5-16,33-34H2,1-4H3;4*1-6,11H;;/q;;;;;2*+3/p-6
InChIKeyGQWSYEHMGLKMJE-UHFFFAOYSA-H
MW1447.79 g/mol
LogP24.94
Rot. Bonds32

About [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane

[4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane (PubChem CID 140587352) has the molecular formula C91H84Al2N4O6S2 and a molecular weight of 1447.79 g/mol. Its IUPAC name is [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Name[4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane
PubChem CID140587352
Molecular FormulaC91H84Al2N4O6S2
Molecular Weight1447.79 g/mol
Exact Mass1446.55
IUPAC Name[4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane
SMILESCCCCCCCCC1(CCCCCCCC)c2cc(C)c(Sc3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)cc2-c2cc(Sc3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)c(C)cc21
InChIInChI=1S/C55H62O2S2.4C9H7NO.2Al/c1-5-7-9-11-13-15-33-55(34-16-14-12-10-8-6-2)51-35-39(3)53(58-47-29-21-43(22-30-47)41-17-25-45(56)26-18-41)37-49(51)50-38-54(40(4)36-52(50)55)59-48-31-23-44(24-32-48)42-19-27-46(57)28-20-42;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h17-32,35-38,56-57H,5-16,33-34H2,1-4H3;4*1-6,11H;;/q;;;;;2*+3/p-6
InChIKeyGQWSYEHMGLKMJE-UHFFFAOYSA-H
XLogP24.94
TPSA106.94 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds32
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001447.79
LogP ≤ 524.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane with MolForge

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Related Compounds

Tris[[5-[3-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]propyl]quinolin-8-yl]oxy]alumane
CID 58876414
Bis[[5-[3-[7-[7-[9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]-9,9-bis(2-methylbutyl)fluoren-2-yl]propyl]quinolin-8-yl]oxy]-(5-methylquinolin-8-yl)oxyalumane
CID 58876444
[4-[4-[7-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3,6-dimethyl-9,9-dioctylfluoren-2-yl]phenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587351
[4-[4-[9-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3,6-dimethylfluoren-9-yl]phenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587353
[4-[4-[7-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenoxy]-3,6-dimethyl-9,9-dioctylfluoren-2-yl]oxyphenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587354
[4-[4-[6-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenoxy]-2,7-dimethyl-9,9-dioctylfluoren-3-yl]oxyphenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587355
[4-[4-[6-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-2,7-dimethyl-9,9-dioctylfluoren-3-yl]phenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587356
3-N,6-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-3-N,6-N,2,7-tetramethyl-9,9-dioctylfluorene-3,6-diamine
CID 140587357
[4-[4-[8-[9-[8-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]octyl]-2,7-dimethylfluoren-9-yl]octyl]phenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587358
[4-[4-[9-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-2,7-dimethylfluoren-9-yl]phenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587359
[4-[4-[7-[4-[4-Di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-3,6-dimethyl-9,9-dioctylfluoren-2-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane
CID 140587360
2-N,7-N-bis[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]-2-N,7-N,3,6-tetramethyl-9,9-dioctylfluorene-2,7-diamine
CID 140587361

Frequently Asked Questions

What is the IUPAC name of [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane?
The IUPAC name of [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane (CID 140587352) is [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane.
What is the SMILES notation for [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane?
The canonical SMILES for [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane is CCCCCCCCC1(CCCCCCCC)c2cc(C)c(Sc3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)cc2-c2cc(Sc3ccc(-c4ccc(O[Al](Oc5cccc6cccnc56)Oc5cccc6cccnc56)cc4)cc3)c(C)cc21.
What is the InChIKey of [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane?
The InChIKey is GQWSYEHMGLKMJE-UHFFFAOYSA-H. The full InChI is InChI=1S/C55H62O2S2.4C9H7NO.2Al/c1-5-7-9-11-13-15-33-55(34-16-14-12-10-8-6-2)51-35-39(3)53(58-47-29-21-43(22-30-47)41-17-25-45(56)26-18-41)37-49(51)50-38-54(40(4)36-52(50)55)59-48-31-23-44(24-32-48)42-19-27-46(57)28-20-42;4*11-8-5-1-3-7-4-2-6-10-9(7)8;;/h17-32,35-38,56-57H,5-16,33-34H2,1-4H3;4*1-6,11H;;/q;;;;;2*+3/p-6.
What are the key properties of [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane?
[4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane has a molecular weight of 1447.79 g/mol, XLogP of 24.94, 32 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[6-[4-[4-di(quinolin-8-yloxy)alumanyloxyphenyl]phenyl]sulfanyl-2,7-dimethyl-9,9-dioctylfluoren-3-yl]sulfanylphenyl]phenoxy]-di(quinolin-8-yloxy)alumane is sourced from PubChem (CID 140587352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).