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

C51H42N2 — CID 174310633

IUPACN'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3/C(=C/Cc3cccc(-c4cccc5ccccc45)c3)NC(N)c3ccccc3)cccc21
InChIInChI=1S/C51H42N2/c1-51(2)46-28-14-27-44(49(46)45-32-37-19-6-7-20-38(37)33-47(45)51)42-24-10-11-25-43(42)48(53-50(52)36-17-4-3-5-18-36)30-29-34-15-12-22-39(31-34)41-26-13-21-35-16-8-9-23-40(35)41/h3-28,30-33,50,53H,29,52H2,1-2H3/b48-30-
InChIKeyZPISQAVFAZTFKA-UQFZDNAUSA-N
MW682.91 g/mol
LogP12.46
Rot. Bonds8

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

N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (PubChem CID 174310633) has the molecular formula C51H42N2 and a molecular weight of 682.91 g/mol. Its IUPAC name is N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
PubChem CID174310633
Molecular FormulaC51H42N2
Molecular Weight682.91 g/mol
Exact Mass682.33
IUPAC NameN'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3/C(=C/Cc3cccc(-c4cccc5ccccc45)c3)NC(N)c3ccccc3)cccc21
InChIInChI=1S/C51H42N2/c1-51(2)46-28-14-27-44(49(46)45-32-37-19-6-7-20-38(37)33-47(45)51)42-24-10-11-25-43(42)48(53-50(52)36-17-4-3-5-18-36)30-29-34-15-12-22-39(31-34)41-26-13-21-35-16-8-9-23-40(35)41/h3-28,30-33,50,53H,29,52H2,1-2H3/b48-30-
InChIKeyZPISQAVFAZTFKA-UQFZDNAUSA-N
XLogP12.46
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 512.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[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)-3-[2-(carbazol-9-ylmethyl)phenyl]-1-(11,11-dimethylbenzo[b]fluoren-4-yl)prop-1-enyl]-1-phenylmethanediamine
CID 174308396
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
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-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-[3-(9,9-dimethylfluoren-4-yl)phenyl]prop-1-enyl]-1-phenylmethanimine
CID 174308121
(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
11,11-dimethyl-4-(10-phenylanthracen-9-yl)benzo[b]fluorene
CID 140724897
N'-[(Z)-1-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-3-(3-phenylphenyl)prop-1-enyl]naphthalene-1-carboximidamide
CID 176834989
N'-[(Z)-1-[3-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(21,21-dimethyl-18-pentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaenyl)prop-1-enyl]benzenecarboximidamide
CID 174310490
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

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?
The IUPAC name of N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine (CID 174310633) is N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(-c3ccccc3/C(=C/Cc3cccc(-c4cccc5ccccc45)c3)NC(N)c3ccccc3)cccc21.
What is the InChIKey of N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?
The InChIKey is ZPISQAVFAZTFKA-UQFZDNAUSA-N. The full InChI is InChI=1S/C51H42N2/c1-51(2)46-28-14-27-44(49(46)45-32-37-19-6-7-20-38(37)33-47(45)51)42-24-10-11-25-43(42)48(53-50(52)36-17-4-3-5-18-36)30-29-34-15-12-22-39(31-34)41-26-13-21-35-16-8-9-23-40(35)41/h3-28,30-33,50,53H,29,52H2,1-2H3/b48-30-.
What are the key properties of N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine?
N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine has a molecular weight of 682.91 g/mol, XLogP of 12.46, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174310633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).