1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine

C56H51N3O — CID 23561774

IUPAC1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine
SMILESCCc1ccc2c(c1)C(C)(C)c1cc(N(c3ccc(OC)cc3)c3cccc(N(c4ccc5c(c4)C(C)(C)c4cc(CC)ccc4-5)c4cccc5cccnc45)c3)ccc1-2
InChIInChI=1S/C56H51N3O/c1-8-36-18-26-45-47-28-22-42(34-51(47)55(3,4)49(45)31-36)58(39-20-24-44(60-7)25-21-39)40-15-11-16-41(33-40)59(53-17-10-13-38-14-12-30-57-54(38)53)43-23-29-48-46-27-19-37(9-2)32-50(46)56(5,6)52(48)35-43/h10-35H,8-9H2,1-7H3
InChIKeyPDJDQCMBEUJSKO-UHFFFAOYSA-N
MW782.04 g/mol
LogP14.92
Rot. Bonds9

About 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine

1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine (PubChem CID 23561774) has the molecular formula C56H51N3O and a molecular weight of 782.04 g/mol. Its IUPAC name is 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine
PubChem CID23561774
Molecular FormulaC56H51N3O
Molecular Weight782.04 g/mol
Exact Mass781.40
IUPAC Name1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine
SMILESCCc1ccc2c(c1)C(C)(C)c1cc(N(c3ccc(OC)cc3)c3cccc(N(c4ccc5c(c4)C(C)(C)c4cc(CC)ccc4-5)c4cccc5cccnc45)c3)ccc1-2
InChIInChI=1S/C56H51N3O/c1-8-36-18-26-45-47-28-22-42(34-51(47)55(3,4)49(45)31-36)58(39-20-24-44(60-7)25-21-39)40-15-11-16-41(33-40)59(53-17-10-13-38-14-12-30-57-54(38)53)43-23-29-48-46-27-19-37(9-2)32-50(46)56(5,6)52(48)35-43/h10-35H,8-9H2,1-7H3
InChIKeyPDJDQCMBEUJSKO-UHFFFAOYSA-N
XLogP14.92
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.04
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N,N-bis(4-methoxyphenyl)-9,9-dimethylfluoren-2-amine
CID 20734434
7-[(E)-2-[7-[(E)-2-[7-(4-methoxy-N-naphthalen-1-ylanilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-N-(4-methoxyphenyl)-9,9-dimethyl-N-naphthalen-1-ylfluoren-2-amine
CID 59246492
2-N-(9,9-dimethylfluoren-2-yl)-2-N-[4-(N-(3-methoxyphenyl)anilino)phenyl]-6-N,6-N-diphenylnaphthalene-2,6-diamine
CID 163509487
2-N,2-N',7-N,7-N'-tetrakis(9,9-dimethylfluoren-2-yl)-2-N,2-N',7-N,7-N'-tetrakis(4-methoxyphenyl)-9,9'-spirobi[fluorene]-2,2',7,7'-tetramine
CID 134516059
6,6,12,12-tetramethyl-2-N,2-N,8-N,8-N-tetrakis[4-(N-naphthalen-1-ylanilino)phenyl]indeno[1,2-b]fluorene-2,8-diamine
CID 59801002
9,9-dimethyl-2-N,7-N-dinaphthalen-1-yl-2-N,7-N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluorene-2,7-diamine
CID 58713802
2-N',2-N'-bis(4-methoxyphenyl)-2-N,2-N-bis(4-methylphenyl)-9,9'-spirobi[fluorene]-2,2'-diamine;1-N,4-N-bis(3-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine;N-[3-methyl-4-[2-methyl-4-(N-naphthalen-1-ylanilino)phenyl]phenyl]-N-phenylnaphthalen-1-amine;3-[2-[2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]phenyl]-N,N-bis(4-methylphenyl)aniline;4-quinolin-8-yl-N,N-bis(4-quinolin-8-ylphenyl)aniline;2-N,2-N,6-N,6-N-tetraphenylnaphthalene-2,6-diamine
CID 159356180
N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-1-amine;N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]naphthalen-2-amine;9,9-dimethyl-N,N-bis[4-[4-(N-phenylanilino)phenyl]phenyl]fluoren-2-amine
CID 160741584
6,6-dimethyl-3-N,8-N-dinaphthalen-2-yl-3-N,8-N-diphenylindeno[2,1-g]quinoline-3,8-diamine
CID 70882539
7-[(E)-2-[7-[(E)-2-[7-(4-methoxy-N-(2-methylphenyl)anilino)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]ethenyl]-N-(4-methoxyphenyl)-9,9-dimethyl-N-(2-methylphenyl)fluoren-2-amine
CID 59246059
N-(9,9-dimethylfluoren-2-yl)-N-phenyl-5-[3-(N-phenylanilino)naphthalen-2-yl]phenanthren-2-amine
CID 170285516
4-[10-[7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracen-9-yl]-N,N-diphenylaniline;10-[7-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]-N,N-diphenylanthracen-9-amine;9-(9,9-dimethylfluoren-2-yl)-10-[9,9-dimethyl-7-[10-[4-(4-methylphenyl)phenyl]anthracen-9-yl]fluoren-2-yl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-[4-(4-ethylphenyl)phenyl]anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracene;9-(9,9-dimethylfluoren-2-yl)-10-[7-[10-(4-methoxyphenyl)anthracen-9-yl]-9,9-dimethylfluoren-2-yl]anthracene;7-[10-[9,9-dimethyl-7-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]fluoren-2-yl]anthracen-9-yl]-9,9-dimethyl-N,N-diphenylfluoren-2-amine
CID 159893919

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine (CID 23561774) is 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine is CCc1ccc2c(c1)C(C)(C)c1cc(N(c3ccc(OC)cc3)c3cccc(N(c4ccc5c(c4)C(C)(C)c4cc(CC)ccc4-5)c4cccc5cccnc45)c3)ccc1-2.
What is the InChIKey of 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine?
The InChIKey is PDJDQCMBEUJSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H51N3O/c1-8-36-18-26-45-47-28-22-42(34-51(47)55(3,4)49(45)31-36)58(39-20-24-44(60-7)25-21-39)40-15-11-16-41(33-40)59(53-17-10-13-38-14-12-30-57-54(38)53)43-23-29-48-46-27-19-37(9-2)32-50(46)56(5,6)52(48)35-43/h10-35H,8-9H2,1-7H3.
What are the key properties of 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine?
1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine has a molecular weight of 782.04 g/mol, XLogP of 14.92, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(7-ethyl-9,9-dimethylfluoren-2-yl)-1-N-(4-methoxyphenyl)-3-N-quinolin-8-ylbenzene-1,3-diamine is sourced from PubChem (CID 23561774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).