N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine

C39H31NO — CID 135299565

IUPACN-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
SMILESC=C/C(=C\c1coc2ccccc12)c1ccc(Nc2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C39H31NO/c1-4-26(22-30-25-41-38-13-9-8-12-33(30)38)28-14-17-31(18-15-28)40-32-19-21-35-34-20-16-29(27-10-6-5-7-11-27)23-36(34)39(2,3)37(35)24-32/h4-25,40H,1H2,2-3H3/b26-22+
InChIKeyJOBGKNFADSPRHS-XTCLZLMSSA-N
MW529.68 g/mol
LogP10.88
Rot. Bonds6

About N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine

N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine (PubChem CID 135299565) has the molecular formula C39H31NO and a molecular weight of 529.68 g/mol. Its IUPAC name is N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine.

Molecular Properties

Compound NameN-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
PubChem CID135299565
Molecular FormulaC39H31NO
Molecular Weight529.68 g/mol
Exact Mass529.24
IUPAC NameN-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine
SMILESC=C/C(=C\c1coc2ccccc12)c1ccc(Nc2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1
InChIInChI=1S/C39H31NO/c1-4-26(22-30-25-41-38-13-9-8-12-33(30)38)28-14-17-31(18-15-28)40-32-19-21-35-34-20-16-29(27-10-6-5-7-11-27)23-36(34)39(2,3)37(35)24-32/h4-25,40H,1H2,2-3H3/b26-22+
InChIKeyJOBGKNFADSPRHS-XTCLZLMSSA-N
XLogP10.88
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.68
LogP ≤ 510.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-dibenzofuran-3-ylphenyl)-9,9-dimethyl-7-phenylfluoren-2-amine
CID 129199649
9,9-dimethyl-N-[4-[4-(4-phenylphenyl)phenyl]phenyl]fluoren-2-amine
CID 134528915
N-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-amine;9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 160556555
9,9-dimethyl-N-[4-(3-phenylphenyl)phenyl]fluoren-2-amine
CID 59357506
4-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]aniline;ethane
CID 143972766
N-[4-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]phenyl]-4-(4-phenylphenyl)aniline
CID 88567954
ethene;N-[4-[(3E)-penta-1,3-dien-3-yl]phenyl]-4-phenylaniline
CID 145067455
N-[4-(4-hexa-1,3,5-trien-3-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 123956268
N-(4-phenylphenyl)-9,9-bis(trideuteriomethyl)fluoren-2-amine
CID 155619972
7-(4-anilinophenyl)-9,9-dimethylfluoren-2-amine
CID 142967651
N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-ethenylnaphthalen-1-amine
CID 156757141
7-(10,10-dimethylindeno[1,2-b][1]benzofuran-2-yl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 166590870

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine?
The IUPAC name of N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine (CID 135299565) is N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine.
What is the SMILES notation for N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine?
The canonical SMILES for N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine is C=C/C(=C\c1coc2ccccc12)c1ccc(Nc2ccc3c(c2)C(C)(C)c2cc(-c4ccccc4)ccc2-3)cc1.
What is the InChIKey of N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine?
The InChIKey is JOBGKNFADSPRHS-XTCLZLMSSA-N. The full InChI is InChI=1S/C39H31NO/c1-4-26(22-30-25-41-38-13-9-8-12-33(30)38)28-14-17-31(18-15-28)40-32-19-21-35-34-20-16-29(27-10-6-5-7-11-27)23-36(34)39(2,3)37(35)24-32/h4-25,40H,1H2,2-3H3/b26-22+.
What are the key properties of N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine?
N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine has a molecular weight of 529.68 g/mol, XLogP of 10.88, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(1E)-1-(1-benzofuran-3-yl)buta-1,3-dien-2-yl]phenyl]-9,9-dimethyl-7-phenylfluoren-2-amine is sourced from PubChem (CID 135299565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).