2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine

C105H118N4O4 — CID 58058482

IUPAC2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine
SMILESCCCCCCC1(CCCCCC)c2cc(N(c3ccc(OCC(CC)CCCC)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)cc3)ccc2-c2ccc(N(c3ccc(OCC(CC)CCCC)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)cc3)cc21
InChIInChI=1S/C105H118N4O4/c1-11-17-21-23-71-105(72-24-22-18-12-2)103-73-95(108(93-55-65-99(66-56-93)112-75-79(15-5)25-19-13-3)89-47-35-83(36-48-89)81-31-43-87(44-32-81)106(85-39-27-77(7)28-40-85)91-51-61-97(110-9)62-52-91)59-69-101(103)102-70-60-96(74-104(102)105)109(94-57-67-100(68-58-94)113-76-80(16-6)26-20-14-4)90-49-37-84(38-50-90)82-33-45-88(46-34-82)107(86-41-29-78(8)30-42-86)92-53-63-98(111-10)64-54-92/h27-70,73-74,79-80H,11-26,71-72,75-76H2,1-10H3
InChIKeyZXKUBKQEBXXBIQ-UHFFFAOYSA-N
MW1500.12 g/mol
LogP30.93
Rot. Bonds40

About 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine

2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine (PubChem CID 58058482) has the molecular formula C105H118N4O4 and a molecular weight of 1500.12 g/mol. Its IUPAC name is 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine.

Molecular Properties

Compound Name2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine
PubChem CID58058482
Molecular FormulaC105H118N4O4
Molecular Weight1500.12 g/mol
Exact Mass1498.92
IUPAC Name2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine
SMILESCCCCCCC1(CCCCCC)c2cc(N(c3ccc(OCC(CC)CCCC)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)cc3)ccc2-c2ccc(N(c3ccc(OCC(CC)CCCC)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)cc3)cc21
InChIInChI=1S/C105H118N4O4/c1-11-17-21-23-71-105(72-24-22-18-12-2)103-73-95(108(93-55-65-99(66-56-93)112-75-79(15-5)25-19-13-3)89-47-35-83(36-48-89)81-31-43-87(44-32-81)106(85-39-27-77(7)28-40-85)91-51-61-97(110-9)62-52-91)59-69-101(103)102-70-60-96(74-104(102)105)109(94-57-67-100(68-58-94)113-76-80(16-6)26-20-14-4)90-49-37-84(38-50-90)82-33-45-88(46-34-82)107(86-41-29-78(8)30-42-86)92-53-63-98(111-10)64-54-92/h27-70,73-74,79-80H,11-26,71-72,75-76H2,1-10H3
InChIKeyZXKUBKQEBXXBIQ-UHFFFAOYSA-N
XLogP30.93
TPSA49.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms113
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001500.12
LogP ≤ 530.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine with MolForge

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Related Compounds

4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]-N,N-bis[4-[7-[4-(2-ethylhexoxy)phenyl]-9,9-dipropylfluoren-2-yl]phenyl]aniline
CID 118468095
2-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-7-methyl-9,9-dipropylfluorene
CID 58012931
4-[7-[3,5-bis[4-(2-ethylhexoxy)phenyl]phenyl]-9,9-dipropylfluoren-2-yl]aniline
CID 175023471
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
N-[4-[9,9-dihexyl-7-[4-(N-(4-methylphenyl)anilino)phenyl]fluoren-2-yl]phenyl]-4-methyl-N-phenylaniline
CID 58251082
N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-N-(4-methylphenyl)-9,9-dioctylfluoren-2-amine;2-N-[4-(7-butan-2-yl-9,9-dioctylfluoren-2-yl)phenyl]-2-N,7-N,7-N-tris(4-methylphenyl)-9,9-dioctylfluorene-2,7-diamine
CID 158073816
2-[(E)-2-[5-(2-ethylhexoxy)-2-methoxy-4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-7-methyl-9,9-dioctylfluorene
CID 23594373
4-[(E)-2-[9,9-dihexyl-7-[(E)-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]fluoren-2-yl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 102326993
2-[3-[2-[2-(2-ethylhexoxy)-5-methoxy-4-[2-(3-methoxy-5-methylphenyl)ethenyl]phenyl]ethenyl]-5-methoxyphenyl]-7-methyl-9,9-dioctylfluorene
CID 58720454
N-[4-[9,9-dihexyl-7-[4-(N-methyl-4-propan-2-ylanilino)phenyl]fluoren-2-yl]phenyl]-9,9-dihexyl-7-methyl-N-(4-propan-2-ylphenyl)fluoren-2-amine
CID 58251074
9,9-dibutyl-N,N-bis(4-methylphenyl)fluoren-2-amine
CID 86165804

Frequently Asked Questions

What is the IUPAC name of 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine?
The IUPAC name of 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine (CID 58058482) is 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine.
What is the SMILES notation for 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine?
The canonical SMILES for 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine is CCCCCCC1(CCCCCC)c2cc(N(c3ccc(OCC(CC)CCCC)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)cc3)ccc2-c2ccc(N(c3ccc(OCC(CC)CCCC)cc3)c3ccc(-c4ccc(N(c5ccc(C)cc5)c5ccc(OC)cc5)cc4)cc3)cc21.
What is the InChIKey of 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine?
The InChIKey is ZXKUBKQEBXXBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C105H118N4O4/c1-11-17-21-23-71-105(72-24-22-18-12-2)103-73-95(108(93-55-65-99(66-56-93)112-75-79(15-5)25-19-13-3)89-47-35-83(36-48-89)81-31-43-87(44-32-81)106(85-39-27-77(7)28-40-85)91-51-61-97(110-9)62-52-91)59-69-101(103)102-70-60-96(74-104(102)105)109(94-57-67-100(68-58-94)113-76-80(16-6)26-20-14-4)90-49-37-84(38-50-90)82-33-45-88(46-34-82)107(86-41-29-78(8)30-42-86)92-53-63-98(111-10)64-54-92/h27-70,73-74,79-80H,11-26,71-72,75-76H2,1-10H3.
What are the key properties of 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine?
2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine has a molecular weight of 1500.12 g/mol, XLogP of 30.93, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,7-N-bis[4-(2-ethylhexoxy)phenyl]-9,9-dihexyl-2-N,7-N-bis[4-[4-(N-(4-methoxyphenyl)-4-methylanilino)phenyl]phenyl]fluorene-2,7-diamine is sourced from PubChem (CID 58058482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).