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

C53H38N2S — CID 171583362

IUPACN-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/C=C/c1cccc2c1-c1ccccc1C2(C)C)c1cc(-c2ccc3ccccc3c2)cc(-c2cccc3sc4ccccc4c23)c1)c1ccccc1
InChIInChI=1S/C53H38N2S/c1-53(2)45-22-10-8-19-43(45)50-35(18-12-23-46(50)53)28-29-47(55-52(54)36-15-4-3-5-16-36)41-32-39(38-27-26-34-14-6-7-17-37(34)30-38)31-40(33-41)42-21-13-25-49-51(42)44-20-9-11-24-48(44)56-49/h3-33,54H,1-2H3/b29-28+,54-52+,55-47-
InChIKeyQZTDNOMRZRIUSL-GXANXLNGSA-N
MW734.97 g/mol
LogP14.38
Rot. Bonds6

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

N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide (PubChem CID 171583362) has the molecular formula C53H38N2S and a molecular weight of 734.97 g/mol. Its IUPAC name is N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide.

Molecular Properties

Compound NameN-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide
PubChem CID171583362
Molecular FormulaC53H38N2S
Molecular Weight734.97 g/mol
Exact Mass734.28
IUPAC NameN-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide
SMILES[H]/N=C(/N=C(/C=C/c1cccc2c1-c1ccccc1C2(C)C)c1cc(-c2ccc3ccccc3c2)cc(-c2cccc3sc4ccccc4c23)c1)c1ccccc1
InChIInChI=1S/C53H38N2S/c1-53(2)45-22-10-8-19-43(45)50-35(18-12-23-46(50)53)28-29-47(55-52(54)36-15-4-3-5-16-36)41-32-39(38-27-26-34-14-6-7-17-37(34)30-38)31-40(33-41)42-21-13-25-49-51(42)44-20-9-11-24-48(44)56-49/h3-33,54H,1-2H3/b29-28+,54-52+,55-47-
InChIKeyQZTDNOMRZRIUSL-GXANXLNGSA-N
XLogP14.38
TPSA36.21 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 514.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-1-[3-dibenzothiophen-1-yl-5-(4-naphthalen-1-ylphenyl)phenyl]-3-phenylprop-2-enylidene]benzenecarboximidamide
CID 171583410
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-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-1-(3,5-diphenylphenyl)prop-2-enylidene]benzenecarboximidamide
CID 176835010
N-[(E)-3-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-1-(2-naphthalen-2-ylphenyl)prop-2-enylidene]benzenecarboximidamide
CID 176835281
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
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-[3-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylpyrimidine
CID 171585757
4-(3-dibenzothiophen-1-yl-5-phenylphenyl)-6-naphthalen-2-yl-2-(3-phenylphenyl)pyrimidine
CID 171584997
N-(3,5-diphenylphenyl)-9,9-dimethyl-N-(4-naphtho[2,1-b][1]benzothiol-1-ylphenyl)fluoren-4-amine
CID 168807524
23,23-dimethyl-19-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-9-thiahexacyclo[11.11.0.02,10.03,8.016,24.017,22]tetracosa-1(13),2(10),3,5,7,11,14,16(24),17(22),18,20-undecaene
CID 130212285
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
9,9-dimethyl-N-(3-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)fluoren-4-amine
CID 170043131
N-(9,9-dimethylfluoren-4-yl)-N-[4-(7-naphthalen-2-ylnaphthalen-2-yl)phenyl]dibenzothiophen-2-amine
CID 177113961

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide?
The IUPAC name of N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide (CID 171583362) is N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide.
What is the SMILES notation for N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide?
The canonical SMILES for N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide is [H]/N=C(/N=C(/C=C/c1cccc2c1-c1ccccc1C2(C)C)c1cc(-c2ccc3ccccc3c2)cc(-c2cccc3sc4ccccc4c23)c1)c1ccccc1.
What is the InChIKey of N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide?
The InChIKey is QZTDNOMRZRIUSL-GXANXLNGSA-N. The full InChI is InChI=1S/C53H38N2S/c1-53(2)45-22-10-8-19-43(45)50-35(18-12-23-46(50)53)28-29-47(55-52(54)36-15-4-3-5-16-36)41-32-39(38-27-26-34-14-6-7-17-37(34)30-38)31-40(33-41)42-21-13-25-49-51(42)44-20-9-11-24-48(44)56-49/h3-33,54H,1-2H3/b29-28+,54-52+,55-47-.
What are the key properties of N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide?
N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide has a molecular weight of 734.97 g/mol, XLogP of 14.38, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(3-dibenzothiophen-1-yl-5-naphthalen-2-ylphenyl)-3-(9,9-dimethylfluoren-4-yl)prop-2-enylidene]benzenecarboximidamide is sourced from PubChem (CID 171583362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).