N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide

C53H40N2 — CID 176835010

IUPACN-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/C=C/c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)c2ccccc12)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C53H40N2/c1-53(2)48-27-15-14-25-47(48)51-46(26-16-28-49(51)53)45-31-29-38(43-23-12-13-24-44(43)45)30-32-50(55-52(54)39-21-10-5-11-22-39)42-34-40(36-17-6-3-7-18-36)33-41(35-42)37-19-8-4-9-20-37/h3-35,54H,1-2H3/b32-30+,54-52+,55-50-
InChIKeyTVBBYUYCECLTKT-VJENRTOXSA-N
MW704.92 g/mol
LogP13.68
Rot. Bonds7

About N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide

N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide (PubChem CID 176835010) has the molecular formula C53H40N2 and a molecular weight of 704.92 g/mol. Its IUPAC name is N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide
PubChem CID176835010
Molecular FormulaC53H40N2
Molecular Weight704.92 g/mol
Exact Mass704.32
IUPAC NameN-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/C=C/c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)c2ccccc12)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1
InChIInChI=1S/C53H40N2/c1-53(2)48-27-15-14-25-47(48)51-46(26-16-28-49(51)53)45-31-29-38(43-23-12-13-24-44(43)45)30-32-50(55-52(54)39-21-10-5-11-22-39)42-34-40(36-17-6-3-7-18-36)33-41(35-42)37-19-8-4-9-20-37/h3-35,54H,1-2H3/b32-30+,54-52+,55-50-
InChIKeyTVBBYUYCECLTKT-VJENRTOXSA-N
XLogP13.68
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.92
LogP ≤ 513.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-1-(4-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide
CID 176834951
N-[(E)-3-[4-[4-(7,7-dimethylbenzo[c]fluoren-10-yl)naphthalen-1-yl]naphthalen-1-yl]-1-(3-pyridin-3-ylphenyl)prop-2-enylidene]benzenecarboximidamide
CID 176834690
N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide
CID 171583362
N-[amino(phenyl)methylidene]-3-[3-(9,9-dimethylfluoren-2-yl)phenyl]benzenecarboximidamide;toluene
CID 145110773
4-[4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(2,4-diphenylphenyl)-2-phenylpyrimidine
CID 168778978
N-[[1-(10,10,18,18,19,19,20,20-octamethyl-14-azahexacyclo[11.10.0.03,11.04,9.015,23.017,21]tricosa-1,3(11),4,6,8,12,15,17(21),22-nonaen-14-yl)ethylideneamino]-phenylmethylidene]-3,5-diphenylbenzenecarboximidamide
CID 126598785
2-[3-(9,9-dimethylfluoren-4-yl)phenyl]-4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazine
CID 126543666
4-(9,9-dimethylfluoren-4-yl)-9,9-dimethylfluorene
CID 166563569
4'-[3-[3-[3-[3-[3-(9,9-dimethylfluoren-4-yl)phenyl]phenyl]-5-phenylphenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 177115855
N-[(E)-3-bromo-1-(4-phenylphenyl)prop-2-enylidene]benzenecarboximidamide
CID 130393856
2-[10-(9,9-dimethylfluoren-4-yl)phenanthren-9-yl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 118427231
9,9-dimethyl-4-phenylfluorene;ethane
CID 144938731

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide?
The IUPAC name of N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide (CID 176835010) is N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide.
What is the SMILES notation for N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide?
The canonical SMILES for N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(/C=C/c1ccc(-c2cccc3c2-c2ccccc2C3(C)C)c2ccccc12)c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1ccccc1.
What is the InChIKey of N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide?
The InChIKey is TVBBYUYCECLTKT-VJENRTOXSA-N. The full InChI is InChI=1S/C53H40N2/c1-53(2)48-27-15-14-25-47(48)51-46(26-16-28-49(51)53)45-31-29-38(43-23-12-13-24-44(43)45)30-32-50(55-52(54)39-21-10-5-11-22-39)42-34-40(36-17-6-3-7-18-36)33-41(35-42)37-19-8-4-9-20-37/h3-35,54H,1-2H3/b32-30+,54-52+,55-50-.
What are the key properties of N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide?
N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide has a molecular weight of 704.92 g/mol, XLogP of 13.68, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide is sourced from PubChem (CID 176835010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).