N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine

C48H39N — CID 156706503

IUPACN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc(-c3ccc(C)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C48H39N/c1-6-14-33(7-2)34-22-24-35(25-23-34)49(36-26-29-46-44(31-36)42-18-12-13-20-45(42)48(46,4)5)47-30-28-41(39-17-10-11-19-43(39)47)40-27-21-32(3)37-15-8-9-16-38(37)40/h6-31H,1-2H2,3-5H3/b33-14+
InChIKeyXDPAMJYVWPWXFG-ZHSUKTGHSA-N
MW629.85 g/mol
LogP13.50
Rot. Bonds7

About N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine

N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine (PubChem CID 156706503) has the molecular formula C48H39N and a molecular weight of 629.85 g/mol. Its IUPAC name is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine.

Molecular Properties

Compound NameN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine
PubChem CID156706503
Molecular FormulaC48H39N
Molecular Weight629.85 g/mol
Exact Mass629.31
IUPAC NameN-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine
SMILESC=C/C=C(\C=C)c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc(-c3ccc(C)c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C48H39N/c1-6-14-33(7-2)34-22-24-35(25-23-34)49(36-26-29-46-44(31-36)42-18-12-13-20-45(42)48(46,4)5)47-30-28-41(39-17-10-11-19-43(39)47)40-27-21-32(3)37-15-8-9-16-38(37)40/h6-31H,1-2H2,3-5H3/b33-14+
InChIKeyXDPAMJYVWPWXFG-ZHSUKTGHSA-N
XLogP13.50
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.85
LogP ≤ 513.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzofuran-4-ylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-amine
CID 142540810
N-(9,9-dimethylfluoren-2-yl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9'-spirobi[fluorene]-4-amine
CID 155112365
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-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-10,10,12,12-tetramethyl-4-phenyl-N-(4-phenylphenyl)indeno[2,1-b]fluoren-8-amine
CID 142541092
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]fluoren-1-amine
CID 153369534
4-[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]phenyl]-N-phenyl-N-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]aniline
CID 142540856
7-[(3Z)-3-[(Z)-but-2-enylidene]-2-methylidene-1-benzofuran-7-yl]-N-(3,5-diphenylphenyl)-N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-amine
CID 142541056
N-[4-(11,11-dimethylbenzo[a]fluoren-6-yl)naphthalen-1-yl]-9,9-dimethyl-N-phenylfluoren-2-amine
CID 170412528
[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]-N-(2-phenylphenyl)anilino]phenyl]boronic acid
CID 170567798
9,9-dimethyl-N,N-diphenylfluoren-3-amine
CID 126704960
9,9-dimethyl-N-(4-phenylphenyl)-N-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]fluoren-2-amine
CID 168750034
9,9-dimethyl-N-[4-[4-[[2-(2-methyl-5-phenylphenyl)-3-phenylphenyl]methyl]naphthalen-1-yl]naphthalen-1-yl]-N-(4-phenylphenyl)fluoren-3-amine
CID 168933165

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine?
The IUPAC name of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine (CID 156706503) is N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine.
What is the SMILES notation for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine?
The canonical SMILES for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine is C=C/C=C(\C=C)c1ccc(N(c2ccc3c(c2)-c2ccccc2C3(C)C)c2ccc(-c3ccc(C)c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine?
The InChIKey is XDPAMJYVWPWXFG-ZHSUKTGHSA-N. The full InChI is InChI=1S/C48H39N/c1-6-14-33(7-2)34-22-24-35(25-23-34)49(36-26-29-46-44(31-36)42-18-12-13-20-45(42)48(46,4)5)47-30-28-41(39-17-10-11-19-43(39)47)40-27-21-32(3)37-15-8-9-16-38(37)40/h6-31H,1-2H2,3-5H3/b33-14+.
What are the key properties of N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine?
N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine has a molecular weight of 629.85 g/mol, XLogP of 13.50, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-9,9-dimethyl-N-[4-(4-methylnaphthalen-1-yl)naphthalen-1-yl]fluoren-3-amine is sourced from PubChem (CID 156706503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).