N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine

C48H42N2 — CID 174308735

IUPACN'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C(=C/Cc3ccc4c(c3)C(C)(C)c3ccc5ccccc5c3-4)NC(N)c3ccccc3)cccc21
InChIInChI=1S/C48H42N2/c1-47(2)39-20-12-19-37(45(39)38-28-33-16-8-9-17-34(33)29-42(38)47)43(50-46(49)32-14-6-5-7-15-32)26-22-30-21-24-36-41(27-30)48(3,4)40-25-23-31-13-10-11-18-35(31)44(36)40/h5-21,23-29,46,50H,22,49H2,1-4H3/b43-26-
InChIKeyKGEPSPABOCQEHQ-SJUSNGENSA-N
MW646.88 g/mol
LogP11.44
Rot. Bonds6

About N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine

N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine (PubChem CID 174308735) has the molecular formula C48H42N2 and a molecular weight of 646.88 g/mol. Its IUPAC name is N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine.

Molecular Properties

Compound NameN'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine
PubChem CID174308735
Molecular FormulaC48H42N2
Molecular Weight646.88 g/mol
Exact Mass646.33
IUPAC NameN'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine
SMILESCC1(C)c2cc3ccccc3cc2-c2c(/C(=C/Cc3ccc4c(c3)C(C)(C)c3ccc5ccccc5c3-4)NC(N)c3ccccc3)cccc21
InChIInChI=1S/C48H42N2/c1-47(2)39-20-12-19-37(45(39)38-28-33-16-8-9-17-34(33)29-42(38)47)43(50-46(49)32-14-6-5-7-15-32)26-22-30-21-24-36-41(27-30)48(3,4)40-25-23-31-13-10-11-18-35(31)44(36)40/h5-21,23-29,46,50H,22,49H2,1-4H3/b43-26-
InChIKeyKGEPSPABOCQEHQ-SJUSNGENSA-N
XLogP11.44
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.88
LogP ≤ 511.44
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-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-3-(3-naphthalen-1-ylphenyl)prop-1-enyl]-1-phenylmethanediamine
CID 174310633
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-[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'-[(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-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
CID 167249931
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
7,7-dimethylbenzo[g]fluoren-9-amine
CID 90277897
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
25,25-dimethylhexacyclo[12.11.0.03,12.04,9.015,24.016,21]pentacosa-1(14),2,4,6,8,10,12,15(24),16,18,20,22-dodecaene
CID 59742057

Frequently Asked Questions

What is the IUPAC name of N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine?
The IUPAC name of 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) is N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine.
What is the SMILES notation for N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine?
The canonical SMILES for N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine is CC1(C)c2cc3ccccc3cc2-c2c(/C(=C/Cc3ccc4c(c3)C(C)(C)c3ccc5ccccc5c3-4)NC(N)c3ccccc3)cccc21.
What is the InChIKey of N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine?
The InChIKey is KGEPSPABOCQEHQ-SJUSNGENSA-N. The full InChI is InChI=1S/C48H42N2/c1-47(2)39-20-12-19-37(45(39)38-28-33-16-8-9-17-34(33)29-42(38)47)43(50-46(49)32-14-6-5-7-15-32)26-22-30-21-24-36-41(27-30)48(3,4)40-25-23-31-13-10-11-18-35(31)44(36)40/h5-21,23-29,46,50H,22,49H2,1-4H3/b43-26-.
What are the key properties of N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine?
N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine has a molecular weight of 646.88 g/mol, XLogP of 11.44, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(Z)-1-(11,11-dimethylbenzo[b]fluoren-4-yl)-3-(7,7-dimethylbenzo[g]fluoren-9-yl)prop-1-enyl]-1-phenylmethanediamine is sourced from PubChem (CID 174308735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).