3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline

C64H46N2 — CID 166714209

IUPAC3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline
SMILESCc1ccc(-c2cc(-c3ccc(CN)cc3)cc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C64H46N2/c1-42-27-31-44(32-28-42)49-37-50(45-33-29-43(41-65)30-34-45)40-53(39-49)66(51-20-9-4-10-21-51)52-22-13-19-48(38-52)54-35-36-59-62-55(54)25-14-26-58(62)63-60(46-15-5-2-6-16-46)56-23-11-12-24-57(56)61(64(59)63)47-17-7-3-8-18-47/h2-40H,41,65H2,1H3
InChIKeyDAPMWZGXOXCXSE-UHFFFAOYSA-N
MW843.09 g/mol
LogP17.21
Rot. Bonds9

About 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline

3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline (PubChem CID 166714209) has the molecular formula C64H46N2 and a molecular weight of 843.09 g/mol. Its IUPAC name is 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline.

Molecular Properties

Compound Name3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline
PubChem CID166714209
Molecular FormulaC64H46N2
Molecular Weight843.09 g/mol
Exact Mass842.37
IUPAC Name3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline
SMILESCc1ccc(-c2cc(-c3ccc(CN)cc3)cc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1
InChIInChI=1S/C64H46N2/c1-42-27-31-44(32-28-42)49-37-50(45-33-29-43(41-65)30-34-45)40-53(39-49)66(51-20-9-4-10-21-51)52-22-13-19-48(38-52)54-35-36-59-62-55(54)25-14-26-58(62)63-60(46-15-5-2-6-16-46)56-23-11-12-24-57(56)61(64(59)63)47-17-7-3-8-18-47/h2-40H,41,65H2,1H3
InChIKeyDAPMWZGXOXCXSE-UHFFFAOYSA-N
XLogP17.21
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500843.09
LogP ≤ 517.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)phenyl]benzonitrile
CID 118410686
4-[3-(N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]anilino)-5-[4-(methyliminomethyl)phenyl]phenyl]benzonitrile
CID 166714176
7,12-diphenyl-3-[3-(4-phenylphenyl)phenyl]benzo[k]fluoranthene;ethane
CID 143739700
N-[4-(9,10-diphenylphenanthren-4-yl)phenyl]-3,5-diphenyl-N-(3-phenylphenyl)aniline
CID 169061750
N-[4-[10-[3-[10-(4-methylphenyl)anthracen-9-yl]phenyl]anthracen-9-yl]phenyl]-N,4-diphenylaniline;1-methyl-4-phenylbenzene;toluene
CID 143567044
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-3,5-diphenyl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 169064457
3-(10-phenylphenanthren-9-yl)-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134453682
N-(3,5-diphenylphenyl)-N-[4-(2,3-diphenylphenyl)phenyl]-9,10-diphenylphenanthren-3-amine
CID 169064228
3-phenyl-N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[3-(4-phenylphenyl)phenyl]aniline
CID 155304955
3-[2-[3-(4-methyl-N-(4-methylphenyl)anilino)phenyl]phenyl]-N,N-bis(4-methylphenyl)aniline
CID 67071863
N,N-bis(4-methylphenyl)-3,5-bis(3-phenylphenyl)aniline
CID 170047291
N-[3-(9,10-diphenylphenanthren-2-yl)phenyl]-N,3,5-triphenylaniline
CID 169063469

Frequently Asked Questions

What is the IUPAC name of 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline?
The IUPAC name of 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline (CID 166714209) is 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline.
What is the SMILES notation for 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline?
The canonical SMILES for 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline is Cc1ccc(-c2cc(-c3ccc(CN)cc3)cc(N(c3ccccc3)c3cccc(-c4ccc5c6c(cccc46)-c4c-5c(-c5ccccc5)c5ccccc5c4-c4ccccc4)c3)c2)cc1.
What is the InChIKey of 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline?
The InChIKey is DAPMWZGXOXCXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H46N2/c1-42-27-31-44(32-28-42)49-37-50(45-33-29-43(41-65)30-34-45)40-53(39-49)66(51-20-9-4-10-21-51)52-22-13-19-48(38-52)54-35-36-59-62-55(54)25-14-26-58(62)63-60(46-15-5-2-6-16-46)56-23-11-12-24-57(56)61(64(59)63)47-17-7-3-8-18-47/h2-40H,41,65H2,1H3.
What are the key properties of 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline?
3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline has a molecular weight of 843.09 g/mol, XLogP of 17.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(aminomethyl)phenyl]-N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-5-(4-methylphenyl)-N-phenylaniline is sourced from PubChem (CID 166714209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).