N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

C62H39N3 — CID 170404939

IUPACN-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cccc8c7ccc7ncccc78)cc6)c6ccc(-c7cc8ncccc8c8ccccc78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C62H39N3/c1-2-9-43-36-44(17-16-40(43)8-1)45-24-30-52-46(37-45)18-19-47-38-50(29-31-53(47)52)65(48-25-20-41(21-26-48)51-12-5-13-55-57(51)32-33-61-58(55)14-6-34-63-61)49-27-22-42(23-28-49)60-39-62-59(15-7-35-64-62)54-10-3-4-11-56(54)60/h1-39H
InChIKeyTXYTVQSYLKAWSC-UHFFFAOYSA-N
MW826.02 g/mol
LogP17.02
Rot. Bonds6

About N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine

N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (PubChem CID 170404939) has the molecular formula C62H39N3 and a molecular weight of 826.02 g/mol. Its IUPAC name is N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.

Molecular Properties

Compound NameN-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
PubChem CID170404939
Molecular FormulaC62H39N3
Molecular Weight826.02 g/mol
Exact Mass825.31
IUPAC NameN-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cccc8c7ccc7ncccc78)cc6)c6ccc(-c7cc8ncccc8c8ccccc78)cc6)ccc54)c3)ccc2c1
InChIInChI=1S/C62H39N3/c1-2-9-43-36-44(17-16-40(43)8-1)45-24-30-52-46(37-45)18-19-47-38-50(29-31-53(47)52)65(48-25-20-41(21-26-48)51-12-5-13-55-57(51)32-33-61-58(55)14-6-34-63-61)49-27-22-42(23-28-49)60-39-62-59(15-7-35-64-62)54-10-3-4-11-56(54)60/h1-39H
InChIKeyTXYTVQSYLKAWSC-UHFFFAOYSA-N
XLogP17.02
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.02
LogP ≤ 517.02
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

7-naphthalen-2-yl-N,N-bis[4-(4,7-phenanthrolin-3-yl)phenyl]phenanthren-2-amine
CID 170404497
N,N-bis(4-isoquinolin-5-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404386
N-naphthalen-2-yl-N-(4-naphthalen-1-ylphenyl)chrysen-3-amine
CID 170130702
N-(4-phenanthren-9-ylphenyl)-N-[4-(4-phenanthren-9-ylphenyl)phenyl]naphthalen-2-amine
CID 166956443
7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine
CID 170404787
N,N-bis(4-cinnolin-8-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404443
4-naphthalen-2-yl-N-(4-phenanthren-9-ylphenyl)-N-[4-(2-phenanthren-9-ylphenyl)phenyl]aniline
CID 163468369
N-[4-[1-[3-(N-naphthalen-2-ylanilino)phenyl]chrysen-6-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 122416704
6-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]benzo[f]quinoline
CID 58323837
6-[6-(9,10-dinaphthalen-1-ylanthracen-2-yl)naphthalen-2-yl]benzo[f]quinoline
CID 58323733
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-naphthalen-1-ylphenyl)-4-(7-phenylphenanthren-2-yl)aniline
CID 138742492

Frequently Asked Questions

What is the IUPAC name of N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The IUPAC name of N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine (CID 170404939) is N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine.
What is the SMILES notation for N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The canonical SMILES for N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7cccc8c7ccc7ncccc78)cc6)c6ccc(-c7cc8ncccc8c8ccccc78)cc6)ccc54)c3)ccc2c1.
What is the InChIKey of N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
The InChIKey is TXYTVQSYLKAWSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3/c1-2-9-43-36-44(17-16-40(43)8-1)45-24-30-52-46(37-45)18-19-47-38-50(29-31-53(47)52)65(48-25-20-41(21-26-48)51-12-5-13-55-57(51)32-33-61-58(55)14-6-34-63-61)49-27-22-42(23-28-49)60-39-62-59(15-7-35-64-62)54-10-3-4-11-56(54)60/h1-39H.
What are the key properties of N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine?
N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine has a molecular weight of 826.02 g/mol, XLogP of 17.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine is sourced from PubChem (CID 170404939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).