N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine

C58H38N2 — CID 166714248

IUPACN-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine
SMILESC1=CCC=CC(c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc(N(c5ccccc5)c5cc6cccnc6c6ccccc56)cc4)c4cccc-3c24)=C1
InChIInChI=1S/C58H38N2/c1-2-6-18-39(17-5-1)53-47-25-12-13-26-48(47)54(40-19-7-3-8-20-40)57-51-35-34-44(46-28-15-29-50(55(46)51)56(53)57)38-30-32-43(33-31-38)60(42-22-9-4-10-23-42)52-37-41-21-16-36-59-58(41)49-27-14-11-24-45(49)52/h1,3-37H,2H2
InChIKeyYJAFMWRNFFNUDY-UHFFFAOYSA-N
MW762.96 g/mol
LogP16.05
Rot. Bonds6

About N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine

N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine (PubChem CID 166714248) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine.

Molecular Properties

Compound NameN-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine
PubChem CID166714248
Molecular FormulaC58H38N2
Molecular Weight762.96 g/mol
Exact Mass762.30
IUPAC NameN-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine
SMILESC1=CCC=CC(c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc(N(c5ccccc5)c5cc6cccnc6c6ccccc56)cc4)c4cccc-3c24)=C1
InChIInChI=1S/C58H38N2/c1-2-6-18-39(17-5-1)53-47-25-12-13-26-48(47)54(40-19-7-3-8-20-40)57-51-35-34-44(46-28-15-29-50(55(46)51)56(53)57)38-30-32-43(33-31-38)60(42-22-9-4-10-23-42)52-37-41-21-16-36-59-58(41)49-27-14-11-24-45(49)52/h1,3-37H,2H2
InChIKeyYJAFMWRNFFNUDY-UHFFFAOYSA-N
XLogP16.05
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 516.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-4-[7,12-diphenyl-4-[3-(N-quinolin-8-ylanilino)phenyl]benzo[k]fluoranthen-9-yl]-N-phenylisoquinolin-8-amine
CID 134387015
N-[4-(6-methyl-7,12-diphenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylquinolin-7-amine
CID 118312564
N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-N-naphthalen-1-yl-6-[3-[3-[naphthalen-1-yl(pyridin-4-yl)amino]phenyl]-7,12-diphenylbenzo[k]fluoranthen-9-yl]pyridin-3-amine
CID 134387092
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yl-9,10-diphenylphenanthren-2-amine
CID 169064130
N-[4-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-N-[2-methyl-5-[3-[4-(2-methyl-N-pyridin-3-ylanilino)phenyl]-7,12-diphenylbenzo[k]fluoranthen-9-yl]phenyl]pyridin-2-amine
CID 134387016
5-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-N,2-diphenylaniline
CID 167236233
N-phenanthren-9-yl-N-[4-(10-phenylphenanthren-9-yl)phenyl]triphenylen-2-amine;N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 163910164
N-(4-naphthalen-1-ylphenyl)-N-phenyl-4-(5,6,7,8-tetraphenylnaphthalen-2-yl)naphthalen-1-amine;N-phenyl-N-(2-phenylphenyl)-4-(5,6,7,8-tetraphenylnaphthalen-2-yl)naphthalen-1-amine;N-phenyl-N-[4-(5,6,7,8-tetraphenylnaphthalen-2-yl)naphthalen-1-yl]phenanthren-9-amine
CID 157359441
N-(4-naphthalen-1-ylphenyl)-3-(8-phenylnaphthalen-1-yl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]aniline;N-(4-naphthalen-1-ylphenyl)-N-[4-(8-phenylnaphthalen-1-yl)phenyl]phenanthren-9-amine;3-(8-phenylnaphthalen-1-yl)-N-[3-(8-phenylnaphthalen-1-yl)phenyl]-N-(4-phenylphenyl)aniline;N-phenyl-N-[4-(8-phenylnaphthalen-1-yl)phenyl]-3-(10-phenylphenanthren-9-yl)aniline
CID 161303851
3-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7,12-diphenylbenzo[k]fluoranthene
CID 58988736
3-(4-naphthalen-2-ylphenyl)-7,12-diphenylbenzo[k]fluoranthene
CID 140717774
N,N-bis(4-tert-butylphenyl)-4-(3,14-diphenyl-19-hexacyclo[14.7.1.02,15.04,13.06,11.020,24]tetracosa-1(23),2,4,6,8,10,12,14,16(24),17,19,21-dodecaenyl)aniline
CID 145350869

Frequently Asked Questions

What is the IUPAC name of N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine?
The IUPAC name of N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine (CID 166714248) is N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine.
What is the SMILES notation for N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine?
The canonical SMILES for N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine is C1=CCC=CC(c2c3c(c(-c4ccccc4)c4ccccc24)-c2ccc(-c4ccc(N(c5ccccc5)c5cc6cccnc6c6ccccc56)cc4)c4cccc-3c24)=C1.
What is the InChIKey of N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine?
The InChIKey is YJAFMWRNFFNUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-2-6-18-39(17-5-1)53-47-25-12-13-26-48(47)54(40-19-7-3-8-20-40)57-51-35-34-44(46-28-15-29-50(55(46)51)56(53)57)38-30-32-43(33-31-38)60(42-22-9-4-10-23-42)52-37-41-21-16-36-59-58(41)49-27-14-11-24-45(49)52/h1,3-37H,2H2.
What are the key properties of N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine?
N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine has a molecular weight of 762.96 g/mol, XLogP of 16.05, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(12-cyclohepta-1,3,6-trien-1-yl-7-phenylbenzo[k]fluoranthen-4-yl)phenyl]-N-phenylbenzo[h]quinolin-6-amine is sourced from PubChem (CID 166714248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).