N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine

C49H40N2S — CID 174309270

IUPACN'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C=C/C(NC(N)c4ccccc4)c4ccc(-c5cc6ccccc6s5)cc4)cc3)cccc21
InChIInChI=1S/C49H40N2S/c1-49(2)42-17-10-16-40(47(42)41-29-37-13-6-7-14-38(37)30-43(41)49)33-22-19-32(20-23-33)21-28-44(51-48(50)36-11-4-3-5-12-36)34-24-26-35(27-25-34)46-31-39-15-8-9-18-45(39)52-46/h3-31,44,48,51H,50H2,1-2H3/b28-21+
InChIKeyXSHJBVVBQAJNMF-SGWCAAJKSA-N
MW688.94 g/mol
LogP12.70
Rot. Bonds8

About N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine

N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine (PubChem CID 174309270) has the molecular formula C49H40N2S and a molecular weight of 688.94 g/mol. Its IUPAC name is N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
PubChem CID174309270
Molecular FormulaC49H40N2S
Molecular Weight688.94 g/mol
Exact Mass688.29
IUPAC NameN'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C=C/C(NC(N)c4ccccc4)c4ccc(-c5cc6ccccc6s5)cc4)cc3)cccc21
InChIInChI=1S/C49H40N2S/c1-49(2)42-17-10-16-40(47(42)41-29-37-13-6-7-14-38(37)30-43(41)49)33-22-19-32(20-23-33)21-28-44(51-48(50)36-11-4-3-5-12-36)34-24-26-35(27-25-34)46-31-39-15-8-9-18-45(39)52-46/h3-31,44,48,51H,50H2,1-2H3/b28-21+
InChIKeyXSHJBVVBQAJNMF-SGWCAAJKSA-N
XLogP12.70
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.94
LogP ≤ 512.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N'-[(E)-1-[4-(1-benzofuran-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine
CID 174309272
N'-[(E)-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(3-naphtho[2,1-b][1]benzofuran-11-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174309585
4-[2-[(E)-1-[[amino(phenyl)methyl]amino]-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]phenyl]benzonitrile
CID 174309678
N'-[(E)-3-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-1-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174310362
N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(3,5-diphenylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174308105
N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-fluoranthen-8-ylprop-2-enyl]-1-phenylmethanediamine
CID 174308491
N'-[(E)-3-(11,11-dimethylbenzo[b]fluoren-4-yl)-1-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-2-enyl]-1-phenylmethanediamine
CID 174308585
4-[4-(1-benzothiophen-2-yl)naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793215
4-[4-[3-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176793635
4-[4-[2-(1-benzothiophen-2-yl)phenyl]naphthalen-1-yl]-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794643
2-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-4,6-diphenylpyrimidine
CID 176794076
4-[4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 176793784

Frequently Asked Questions

What is the IUPAC name of N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine (CID 174309270) is N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccc(/C=C/C(NC(N)c4ccccc4)c4ccc(-c5cc6ccccc6s5)cc4)cc3)cccc21.
What is the InChIKey of N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine?
The InChIKey is XSHJBVVBQAJNMF-SGWCAAJKSA-N. The full InChI is InChI=1S/C49H40N2S/c1-49(2)42-17-10-16-40(47(42)41-29-37-13-6-7-14-38(37)30-43(41)49)33-22-19-32(20-23-33)21-28-44(51-48(50)36-11-4-3-5-12-36)34-24-26-35(27-25-34)46-31-39-15-8-9-18-45(39)52-46/h3-31,44,48,51H,50H2,1-2H3/b28-21+.
What are the key properties of N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine?
N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine has a molecular weight of 688.94 g/mol, XLogP of 12.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-1-[4-(1-benzothiophen-2-yl)phenyl]-3-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]prop-2-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174309270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).