N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline

C55H36N4 — CID 171463405

IUPACN-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
SMILESc1ccc(-c2nc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cc6ccccc6cn5)cc4)cc3)cc3cccnc23)cc1
InChIInChI=1S/C55H36N4/c1-2-10-41(11-3-1)55-54-45(14-8-32-56-54)35-53(58-55)40-22-29-49(30-23-40)59(48-27-20-39(21-28-48)52-34-42-12-4-5-13-46(42)36-57-52)47-25-18-37(19-26-47)43-24-31-51-44(33-43)17-16-38-9-6-7-15-50(38)51/h1-36H
InChIKeyQLZMPNFTTBLHDE-UHFFFAOYSA-N
MW752.92 g/mol
LogP14.62
Rot. Bonds7

About N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline

N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline (PubChem CID 171463405) has the molecular formula C55H36N4 and a molecular weight of 752.92 g/mol. Its IUPAC name is N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline.

Molecular Properties

Compound NameN-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
PubChem CID171463405
Molecular FormulaC55H36N4
Molecular Weight752.92 g/mol
Exact Mass752.29
IUPAC NameN-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
SMILESc1ccc(-c2nc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cc6ccccc6cn5)cc4)cc3)cc3cccnc23)cc1
InChIInChI=1S/C55H36N4/c1-2-10-41(11-3-1)55-54-45(14-8-32-56-54)35-53(58-55)40-22-29-49(30-23-40)59(48-27-20-39(21-28-48)52-34-42-12-4-5-13-46(42)36-57-52)47-25-18-37(19-26-47)43-24-31-51-44(33-43)17-16-38-9-6-7-15-50(38)51/h1-36H
InChIKeyQLZMPNFTTBLHDE-UHFFFAOYSA-N
XLogP14.62
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.92
LogP ≤ 514.62
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

N-(4-naphthalen-2-ylphenyl)-7-phenyl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]phenanthren-2-amine
CID 171463410
N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463423
N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-4-naphthalen-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463386
7-isoquinolin-3-yl-N,N-bis(4-quinolin-6-ylphenyl)phenanthren-2-amine
CID 170404787
N-[4-([1]benzofuro[3,2-b]pyridin-2-yl)phenyl]-4-isoquinolin-6-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463370
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-naphthalen-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463408
6-isoquinolin-3-yl-N-phenyl-N-[4-(4-phenyl-1,5-naphthyridin-2-yl)phenyl]naphthalen-2-amine
CID 171463450
7-naphthalen-2-yl-N,N-bis[4-(4,7-phenanthrolin-3-yl)phenyl]phenanthren-2-amine
CID 170404497
N-(4-isoquinolin-7-ylphenyl)-4-phenanthren-2-yl-N-[4-(4-phenyl-1,5-naphthyridin-2-yl)phenyl]aniline
CID 171463466
N,N-bis[4-(4-phenanthren-2-ylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 135299426
N,N-bis(4-phenanthren-2-ylphenyl)-4-phenylaniline
CID 135299389

Frequently Asked Questions

What is the IUPAC name of N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
The IUPAC name of N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline (CID 171463405) is N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline.
What is the SMILES notation for N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
The canonical SMILES for N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline is c1ccc(-c2nc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cc6ccccc6cn5)cc4)cc3)cc3cccnc23)cc1.
What is the InChIKey of N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
The InChIKey is QLZMPNFTTBLHDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N4/c1-2-10-41(11-3-1)55-54-45(14-8-32-56-54)35-53(58-55)40-22-29-49(30-23-40)59(48-27-20-39(21-28-48)52-34-42-12-4-5-13-46(42)36-57-52)47-25-18-37(19-26-47)43-24-31-51-44(33-43)17-16-38-9-6-7-15-50(38)51/h1-36H.
What are the key properties of N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline has a molecular weight of 752.92 g/mol, XLogP of 14.62, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline is sourced from PubChem (CID 171463405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).