N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline

C55H37N — CID 167250146

IUPACN-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline
SMILESC(\Cc1ccc2c(ccc3c4ccccc4ccc23)c1)=C(\Nc1ccccc1)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)c2ccccc12
InChIInChI=1S/C55H37N/c1-2-15-41(16-3-1)56-54(33-23-36-22-27-44-40(34-36)26-29-48-42-17-7-4-12-37(42)24-28-49(44)48)50-31-32-51(47-21-11-10-20-46(47)50)55-45-19-9-6-14-39(45)35-53-43-18-8-5-13-38(43)25-30-52(53)55/h1-22,24-35,56H,23H2/b54-33-
InChIKeyHGEIRSQQLFMXRG-IJMFVSNCSA-N
MW711.91 g/mol
LogP15.12
Rot. Bonds6

About N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline

N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline (PubChem CID 167250146) has the molecular formula C55H37N and a molecular weight of 711.91 g/mol. Its IUPAC name is N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline.

Molecular Properties

Compound NameN-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline
PubChem CID167250146
Molecular FormulaC55H37N
Molecular Weight711.91 g/mol
Exact Mass711.29
IUPAC NameN-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline
SMILESC(\Cc1ccc2c(ccc3c4ccccc4ccc23)c1)=C(\Nc1ccccc1)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)c2ccccc12
InChIInChI=1S/C55H37N/c1-2-15-41(16-3-1)56-54(33-23-36-22-27-44-40(34-36)26-29-48-42-17-7-4-12-37(42)24-28-49(44)48)50-31-32-51(47-21-11-10-20-46(47)50)55-45-19-9-6-14-39(45)35-53-43-18-8-5-13-38(43)25-30-52(53)55/h1-22,24-35,56H,23H2/b54-33-
InChIKeyHGEIRSQQLFMXRG-IJMFVSNCSA-N
XLogP15.12
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.91
LogP ≤ 515.12
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

N-[(Z)-1-[4-(4-benzo[a]anthracen-7-ylphenyl)phenyl]-3-phenanthren-4-ylprop-1-enyl]aniline
CID 167249846
N'-[(Z)-1-benzo[a]anthracen-12-yl-3-phenanthren-2-ylprop-1-enyl]-1-phenylmethanediamine
CID 167249931
9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
2-chrysen-6-yl-2-oxoacetic acid
CID 122213993
6-(10-phenylanthracen-9-yl)chrysene
CID 123188642
9-phenanthren-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 58194514
7-naphthalen-1-yl-4-[5-[4-[7-[7-(7-naphthalen-1-ylbenzo[a]anthracen-4-yl)benzo[a]anthracen-5-yl]benzo[a]anthracen-5-yl]benzo[a]anthracen-7-yl]benzo[a]anthracen-7-yl]benzo[a]anthracene
CID 59412654
heptacyclo[16.12.0.03,16.04,13.07,12.019,28.022,27]triaconta-1,3(16),4(13),5,7,9,11,14,17,19(28),20,22,24,26,29-pentadecaene
CID 6431039
octacyclo[16.16.0.02,15.04,13.07,12.019,32.022,31.023,28]tetratriaconta-1(18),2,4(13),5,7,9,11,14,16,19(32),20,22(31),23,25,27,29,33-heptadecaene
CID 173096286
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
1-[10-(2,6-diphenylphenyl)anthracen-9-yl]chrysene
CID 176639500
undecacyclo[30.16.0.02,7.08,25.09,22.012,21.013,18.026,31.033,46.036,45.037,42]octatetraconta-1(32),2,4,6,8(25),9(22),10,12(21),13,15,17,19,23,26,28,30,33(46),34,36(45),37,39,41,43,47-tetracosaene
CID 140861554

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline?
The IUPAC name of N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline (CID 167250146) is N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline.
What is the SMILES notation for N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline?
The canonical SMILES for N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline is C(\Cc1ccc2c(ccc3c4ccccc4ccc23)c1)=C(\Nc1ccccc1)c1ccc(-c2c3ccccc3cc3c2ccc2ccccc23)c2ccccc12.
What is the InChIKey of N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline?
The InChIKey is HGEIRSQQLFMXRG-IJMFVSNCSA-N. The full InChI is InChI=1S/C55H37N/c1-2-15-41(16-3-1)56-54(33-23-36-22-27-44-40(34-36)26-29-48-42-17-7-4-12-37(42)24-28-49(44)48)50-31-32-51(47-21-11-10-20-46(47)50)55-45-19-9-6-14-39(45)35-53-43-18-8-5-13-38(43)25-30-52(53)55/h1-22,24-35,56H,23H2/b54-33-.
What are the key properties of N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline?
N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline has a molecular weight of 711.91 g/mol, XLogP of 15.12, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-3-chrysen-2-ylprop-1-enyl]aniline is sourced from PubChem (CID 167250146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).