7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine

C53H34N4 — CID 170404787

IUPAC7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8ncccc8c7)cc6)c6ccc(-c7ccc8ncccc8c7)cc6)ccc54)c3)ncc2c1
InChIInChI=1S/C53H34N4/c1-2-6-45-34-56-53(33-37(45)5-1)44-15-23-49-40(31-44)9-10-41-32-48(22-24-50(41)49)57(46-18-11-35(12-19-46)38-16-25-51-42(29-38)7-3-27-54-51)47-20-13-36(14-21-47)39-17-26-52-43(30-39)8-4-28-55-52/h1-34H
InChIKeyMWEXJLLDOVJBNN-UHFFFAOYSA-N
MW726.88 g/mol
LogP14.11
Rot. Bonds6

About 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine

7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine (PubChem CID 170404787) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine.

Molecular Properties

Compound Name7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine
PubChem CID170404787
Molecular FormulaC53H34N4
Molecular Weight726.88 g/mol
Exact Mass726.28
IUPAC Name7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine
SMILESc1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8ncccc8c7)cc6)c6ccc(-c7ccc8ncccc8c7)cc6)ccc54)c3)ncc2c1
InChIInChI=1S/C53H34N4/c1-2-6-45-34-56-53(33-37(45)5-1)44-15-23-49-40(31-44)9-10-41-32-48(22-24-50(41)49)57(46-18-11-35(12-19-46)38-16-25-51-42(29-38)7-3-27-54-51)47-20-13-36(14-21-47)39-17-26-52-43(30-39)8-4-28-55-52/h1-34H
InChIKeyMWEXJLLDOVJBNN-UHFFFAOYSA-N
XLogP14.11
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.88
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463405
7-phenyl-N,N-bis(4-quinolin-3-ylphenyl)phenanthren-2-amine
CID 170404726
7-naphthalen-2-yl-N,N-bis(4-phthalazin-6-ylphenyl)phenanthren-2-amine
CID 170404405
6-isoquinolin-3-yl-N-phenyl-N-[4-(4-phenyl-1,5-naphthyridin-2-yl)phenyl]naphthalen-2-amine
CID 171463450
N-(4-benzo[f]quinolin-6-ylphenyl)-N-(4-benzo[f]quinolin-7-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404939
N-(4-naphthalen-2-ylphenyl)-7-phenyl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]phenanthren-2-amine
CID 171463410
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
N,N-bis(4-benzo[h][1,5]naphthyridin-2-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404506
N,N-bis(4-benzo[f][1,7]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404499
N,N-bis(4-benzo[f][1,8]naphthyridin-3-ylphenyl)-7-naphthalen-2-ylphenanthren-2-amine
CID 170404500
N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-7-isoquinolin-3-yl-N-(4-quinoxalin-2-ylphenyl)phenanthren-2-amine
CID 170404781

Frequently Asked Questions

What is the IUPAC name of 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine?
The IUPAC name of 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine (CID 170404787) is 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine.
What is the SMILES notation for 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine?
The canonical SMILES for 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine is c1ccc2cc(-c3ccc4c(ccc5cc(N(c6ccc(-c7ccc8ncccc8c7)cc6)c6ccc(-c7ccc8ncccc8c7)cc6)ccc54)c3)ncc2c1.
What is the InChIKey of 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine?
The InChIKey is MWEXJLLDOVJBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-2-6-45-34-56-53(33-37(45)5-1)44-15-23-49-40(31-44)9-10-41-32-48(22-24-50(41)49)57(46-18-11-35(12-19-46)38-16-25-51-42(29-38)7-3-27-54-51)47-20-13-36(14-21-47)39-17-26-52-43(30-39)8-4-28-55-52/h1-34H.
What are the key properties of 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine?
7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine has a molecular weight of 726.88 g/mol, XLogP of 14.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine is sourced from PubChem (CID 170404787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).