3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane

C56H53N — CID 156827524

IUPAC3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane
SMILESCCC.Cc1ccccc1-c1c(C)cccc1-c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)-c3ccc(C5=CCCC=C5)cc3C4(C)C)c2)cc1
InChIInChI=1S/C53H45N.C3H8/c1-36-15-11-12-23-46(36)52-37(2)16-13-24-47(52)39-25-29-44(30-26-39)54(43-20-9-6-10-21-43)45-22-14-19-40(33-45)41-28-32-50-49(34-41)48-31-27-42(35-51(48)53(50,3)4)38-17-7-5-8-18-38;1-3-2/h6-7,9-35H,5,8H2,1-4H3;3H2,1-2H3
InChIKeyKHUPUUHDADYQKC-UHFFFAOYSA-N
MW740.05 g/mol
LogP16.23
Rot. Bonds7

About 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane

3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane (PubChem CID 156827524) has the molecular formula C56H53N and a molecular weight of 740.05 g/mol. Its IUPAC name is 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane.

Molecular Properties

Compound Name3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane
PubChem CID156827524
Molecular FormulaC56H53N
Molecular Weight740.05 g/mol
Exact Mass739.42
IUPAC Name3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane
SMILESCCC.Cc1ccccc1-c1c(C)cccc1-c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)-c3ccc(C5=CCCC=C5)cc3C4(C)C)c2)cc1
InChIInChI=1S/C53H45N.C3H8/c1-36-15-11-12-23-46(36)52-37(2)16-13-24-47(52)39-25-29-44(30-26-39)54(43-20-9-6-10-21-43)45-22-14-19-40(33-45)41-28-32-50-49(34-41)48-31-27-42(35-51(48)53(50,3)4)38-17-7-5-8-18-38;1-3-2/h6-7,9-35H,5,8H2,1-4H3;3H2,1-2H3
InChIKeyKHUPUUHDADYQKC-UHFFFAOYSA-N
XLogP16.23
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.05
LogP ≤ 516.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-10-phenylindeno[1,2-b]fluoren-2-amine
CID 142541184
3-(9,9-dimethylfluoren-2-yl)-N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;3-(9,9-dimethylfluoren-2-yl)-N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]aniline;3-(9,9-dimethylfluoren-2-yl)-N-[3-(9,9-dimethylfluoren-2-yl)phenyl]-N-[4-(9,9-dimethylfluoren-4-yl)phenyl]aniline
CID 163849561
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
N-[3-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 138498501
N,N-bis[3-(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluoren-3-amine
CID 154972869
3-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]aniline
CID 129266899
N-(9,9-dimethylfluoren-2-yl)-5-phenyl-N-(3-phenylphenyl)spiro[1,2-dihydrofluorene-9,9'-fluorene]-3'-amine
CID 145331604
N-[3-[6-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-9,9,10,10-tetramethylanthracen-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 59649074
N-[4-(9,9-dimethyl-7-phenylfluoren-3-yl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 164822424
9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]-N-(4-phenylphenyl)fluoren-3-amine;1-methyl-2-(2-methyl-5-phenylphenyl)-3-phenylbenzene
CID 162723202
N-[3-[10-[3-(N-(9,9-dimethylfluoren-2-yl)anilino)phenyl]-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl]phenyl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 169284348

Frequently Asked Questions

What is the IUPAC name of 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane?
The IUPAC name of 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane (CID 156827524) is 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane.
What is the SMILES notation for 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane?
The canonical SMILES for 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane is CCC.Cc1ccccc1-c1c(C)cccc1-c1ccc(N(c2ccccc2)c2cccc(-c3ccc4c(c3)-c3ccc(C5=CCCC=C5)cc3C4(C)C)c2)cc1.
What is the InChIKey of 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane?
The InChIKey is KHUPUUHDADYQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H45N.C3H8/c1-36-15-11-12-23-46(36)52-37(2)16-13-24-47(52)39-25-29-44(30-26-39)54(43-20-9-6-10-21-43)45-22-14-19-40(33-45)41-28-32-50-49(34-41)48-31-27-42(35-51(48)53(50,3)4)38-17-7-5-8-18-38;1-3-2/h6-7,9-35H,5,8H2,1-4H3;3H2,1-2H3.
What are the key properties of 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane?
3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane has a molecular weight of 740.05 g/mol, XLogP of 16.23, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane is sourced from PubChem (CID 156827524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).