N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine

C48H41N3 — CID 174308396

IUPACN'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C(=C/Cc3ccccc3Cn3c4ccccc4c4ccccc43)NC(N)c3ccccc3)cccc21
InChIInChI=1S/C48H41N3/c1-48(2)41-24-14-23-39(46(41)40-29-34-18-7-8-19-35(34)30-42(40)48)43(50-47(49)33-16-4-3-5-17-33)28-27-32-15-6-9-20-36(32)31-51-44-25-12-10-21-37(44)38-22-11-13-26-45(38)51/h3-26,28-30,47,50H,27,31,49H2,1-2H3/b43-28-
InChIKeyCXZMDTOZEZTLKE-MBMPTNJISA-N
MW659.88 g/mol
LogP11.13
Rot. Bonds8

About N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine

N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine (PubChem CID 174308396) has the molecular formula C48H41N3 and a molecular weight of 659.88 g/mol. Its IUPAC name is N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine
PubChem CID174308396
Molecular FormulaC48H41N3
Molecular Weight659.88 g/mol
Exact Mass659.33
IUPAC NameN'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C(=C/Cc3ccccc3Cn3c4ccccc4c4ccccc43)NC(N)c3ccccc3)cccc21
InChIInChI=1S/C48H41N3/c1-48(2)41-24-14-23-39(46(41)40-29-34-18-7-8-19-35(34)30-42(40)48)43(50-47(49)33-16-4-3-5-17-33)28-27-32-15-6-9-20-36(32)31-51-44-25-12-10-21-37(44)38-22-11-13-26-45(38)51/h3-26,28-30,47,50H,27,31,49H2,1-2H3/b43-28-
InChIKeyCXZMDTOZEZTLKE-MBMPTNJISA-N
XLogP11.13
TPSA42.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.88
LogP ≤ 511.13
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'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(4-phenylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174307989
N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine
CID 174308735
N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310633
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(2-naphtho[1,2-b][1]benzofuran-8-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174309499
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphtho[2,1-b][1]benzofuran-10-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174309497
N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(4-pyrrol-1-ium-3-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310098
(Z)-N-benzyl-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(4-naphtho[2,3-b][1]benzofuran-2-ylphenyl)prop-1-en-1-amine
CID 174308587
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-[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
9-[6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidin-4-yl]carbazole
CID 176793482
N'-[(Z)-1-[4-[4-(11,11-dimethylbenzo[b]fluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-3-naphthalen-1-ylprop-1-enyl]benzenecarboximidamide
CID 176835001

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine (CID 174308396) is N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(/C(=C/Cc3ccccc3Cn3c4ccccc4c4ccccc43)NC(N)c3ccccc3)cccc21.
What is the InChIKey of N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine?
The InChIKey is CXZMDTOZEZTLKE-MBMPTNJISA-N. The full InChI is InChI=1S/C48H41N3/c1-48(2)41-24-14-23-39(46(41)40-29-34-18-7-8-19-35(34)30-42(40)48)43(50-47(49)33-16-4-3-5-17-33)28-27-32-15-6-9-20-36(32)31-51-44-25-12-10-21-37(44)38-22-11-13-26-45(38)51/h3-26,28-30,47,50H,27,31,49H2,1-2H3/b43-28-.
What are the key properties of N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine?
N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine has a molecular weight of 659.88 g/mol, XLogP of 11.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174308396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).