N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline

C53H37N — CID 167249846

IUPACN-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
SMILESC(\Cc1cccc2ccc3ccccc3c12)=C(\Nc1ccccc1)c1ccc(-c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C53H37N/c1-2-16-45(17-3-1)54-51(34-32-42-15-10-14-41-30-25-39-12-5-8-19-47(39)52(41)42)40-26-21-36(22-27-40)37-23-28-43(29-24-37)53-48-20-9-6-13-44(48)35-50-46-18-7-4-11-38(46)31-33-49(50)53/h1-31,33-35,54H,32H2/b51-34-
InChIKeyAWTJRWSLWLNRRM-QIESTHSTSA-N
MW687.89 g/mol
LogP14.48
Rot. Bonds7

About N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline

N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline (PubChem CID 167249846) has the molecular formula C53H37N and a molecular weight of 687.89 g/mol. Its IUPAC name is N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline.

Molecular Properties

Compound NameN-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
PubChem CID167249846
Molecular FormulaC53H37N
Molecular Weight687.89 g/mol
Exact Mass687.29
IUPAC NameN-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
SMILESC(\Cc1cccc2ccc3ccccc3c12)=C(\Nc1ccccc1)c1ccc(-c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)cc1
InChIInChI=1S/C53H37N/c1-2-16-45(17-3-1)54-51(34-32-42-15-10-14-41-30-25-39-12-5-8-19-47(39)52(41)42)40-26-21-36(22-27-40)37-23-28-43(29-24-37)53-48-20-9-6-13-44(48)35-50-46-18-7-4-11-38(46)31-33-49(50)53/h1-31,33-35,54H,32H2/b51-34-
InChIKeyAWTJRWSLWLNRRM-QIESTHSTSA-N
XLogP14.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.89
LogP ≤ 514.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline
CID 167250146
7-phenyl-3-(7-phenylbenzo[a]anthracen-3-yl)benzo[a]anthracene
CID 59412706
16-benzo[a]anthracen-7-ylhexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaene
CID 167413015
7-(3,5-dinaphthalen-2-ylphenyl)benzo[a]anthracene;7-(3-naphthalen-2-ylphenyl)benzo[a]anthracene;7-[6-(3-naphthalen-2-ylphenyl)naphthalen-2-yl]benzo[a]anthracene;7-(3-naphthalen-2-yl-5-phenylphenyl)benzo[a]anthracene
CID 158288300
N-[[(4-benzo[a]anthracen-7-ylphenyl)methylideneamino]-fluoranthen-8-ylmethyl]aniline
CID 174029539
(Z)-N-[(4-benzo[a]anthracen-7-ylphenyl)methyl]-1-(3,5-diphenylphenyl)-3-phenylprop-1-ene-1,3-diamine
CID 167252128
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130265141
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
N-[amino-(4-phenylphenyl)methyl]-N'-(phenanthren-4-ylmethyl)benzo[a]anthracene-7-carboximidamide
CID 167252269
7-[3-[3-(10-phenylanthracen-9-yl)phenyl]phenyl]benzo[a]anthracen-3-ol
CID 143552197
15-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
CID 171046123

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline?
The IUPAC name of N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline (CID 167249846) is N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline.
What is the SMILES notation for N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline?
The canonical SMILES for N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline is C(\Cc1cccc2ccc3ccccc3c12)=C(\Nc1ccccc1)c1ccc(-c2ccc(-c3c4ccccc4cc4c3ccc3ccccc34)cc2)cc1.
What is the InChIKey of N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline?
The InChIKey is AWTJRWSLWLNRRM-QIESTHSTSA-N. The full InChI is InChI=1S/C53H37N/c1-2-16-45(17-3-1)54-51(34-32-42-15-10-14-41-30-25-39-12-5-8-19-47(39)52(41)42)40-26-21-36(22-27-40)37-23-28-43(29-24-37)53-48-20-9-6-13-44(48)35-50-46-18-7-4-11-38(46)31-33-49(50)53/h1-31,33-35,54H,32H2/b51-34-.
What are the key properties of N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline?
N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline has a molecular weight of 687.89 g/mol, XLogP of 14.48, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline is sourced from PubChem (CID 167249846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).