N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

C54H35N3 — CID 170404386

IUPACN,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cccc8cnccc78)cc6)c6ccc(-c7cccc8cnccc78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C54H35N3/c1-2-6-39-31-40(12-11-36(39)5-1)41-19-25-51-42(32-41)13-14-43-33-48(24-26-52(43)51)57(46-20-15-37(16-21-46)49-9-3-7-44-34-55-29-27-53(44)49)47-22-17-38(18-23-47)50-10-4-8-45-35-56-30-28-54(45)50/h1-35H
InChIKeyLJOVFUJFYOZNOD-UHFFFAOYSA-N
MW725.90 g/mol
LogP14.71
Rot. Bonds6

About N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170404386) has the molecular formula C54H35N3 and a molecular weight of 725.90 g/mol. Its IUPAC name is N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

Compound NameN,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
PubChem CID170404386
Molecular FormulaC54H35N3
Molecular Weight725.90 g/mol
Exact Mass725.28
IUPAC NameN,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cccc8cnccc78)cc6)c6ccc(-c7cccc8cnccc78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C54H35N3/c1-2-6-39-31-40(12-11-36(39)5-1)41-19-25-51-42(32-41)13-14-43-33-48(24-26-52(43)51)57(46-20-15-37(16-21-46)49-9-3-7-44-34-55-29-27-53(44)49)47-22-17-38(18-23-47)50-10-4-8-45-35-56-30-28-54(45)50/h1-35H
InChIKeyLJOVFUJFYOZNOD-UHFFFAOYSA-N
XLogP14.71
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.90
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-naphthalen-2-yl-3-N-(5-naphthalen-2-ylnaphthalen-2-yl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 176588198
N,N-bis(4-cinnolin-8-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404443
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122416201
N-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)chrysen-3-amine
CID 170130702
N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404939
N,N-bis(4-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492
7-naphthalen-2-yl-N,N-bis(4-phthalazin-6-ylphenyl)phenanthren-2-amine
CID 170404405
4-[4-[4-[6-[4-(4-naphthalen-2-yl-N-[4-(4-naphthalen-1-ylphenyl)-3-phenylphenyl]anilino)phenyl]naphthalen-1-yl]phenyl]phenyl]-N,N-bis(4-naphthalen-2-ylphenyl)-3-phenylaniline
CID 146496903
N-(4-fluoranthen-3-ylphenyl)-N-(4-naphthalen-1-ylphenyl)-4-phenanthren-2-ylaniline
CID 169277560
3-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167324009
N-(4-naphthalen-1-ylphenyl)-17-phenyl-N-(4-phenylphenyl)pentacyclo[10.8.0.02,11.04,9.014,19]icosa-1(12),2(11),3,5,7,9,13,15,17,19-decaen-6-amine
CID 166032157
N,5-dinaphthalen-2-yl-N-[3-phenyl-5-(4-phenylphenyl)phenyl]naphthalen-2-amine
CID 176588016

Frequently Asked Questions

What is the IUPAC name of N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The IUPAC name of N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (CID 170404386) is N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.
What is the SMILES notation for N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The canonical SMILES for N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cccc8cnccc78)cc6)c6ccc(-c7cccc8cnccc78)cc6)ccc54)c3)ccc2c1.
What is the InChIKey of N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The InChIKey is LJOVFUJFYOZNOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35N3/c1-2-6-39-31-40(12-11-36(39)5-1)41-19-25-51-42(32-41)13-14-43-33-48(24-26-52(43)51)57(46-20-15-37(16-21-46)49-9-3-7-44-34-55-29-27-53(44)49)47-22-17-38(18-23-47)50-10-4-8-45-35-56-30-28-54(45)50/h1-35H.
What are the key properties of N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine has a molecular weight of 725.90 g/mol, XLogP of 14.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170404386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).