N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine

C36H27N3 — CID 18718564

IUPACN-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine
SMILESC/C(=N\c1cccc2cc3ccccc3cc12)C1=CCC(/C(C)=N/c2cccc3cc4ccccc4cc23)=N1
InChIInChI=1S/C36H27N3/c1-23(37-35-15-7-13-29-19-25-9-3-5-11-27(25)21-31(29)35)33-17-18-34(39-33)24(2)38-36-16-8-14-30-20-26-10-4-6-12-28(26)22-32(30)36/h3-17,19-22H,18H2,1-2H3/b37-23+,38-24+
InChIKeyDSJGINXAFWOPRA-DNJOOXRZSA-N
MW501.63 g/mol
LogP9.91
Rot. Bonds4

About N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine

N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine (PubChem CID 18718564) has the molecular formula C36H27N3 and a molecular weight of 501.63 g/mol. Its IUPAC name is N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine.

Molecular Properties

Compound NameN-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine
PubChem CID18718564
Molecular FormulaC36H27N3
Molecular Weight501.63 g/mol
Exact Mass501.22
IUPAC NameN-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine
SMILESC/C(=N\c1cccc2cc3ccccc3cc12)C1=CCC(/C(C)=N/c2cccc3cc4ccccc4cc23)=N1
InChIInChI=1S/C36H27N3/c1-23(37-35-15-7-13-29-19-25-9-3-5-11-27(25)21-31(29)35)33-17-18-34(39-33)24(2)38-36-16-8-14-30-20-26-10-4-6-12-28(26)22-32(30)36/h3-17,19-22H,18H2,1-2H3/b37-23+,38-24+
InChIKeyDSJGINXAFWOPRA-DNJOOXRZSA-N
XLogP9.91
TPSA37.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.63
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

dichloroiron;1-[5-(C-methyl-N-quinolin-8-ylcarbonimidoyl)-3H-pyrrol-2-yl]-N-quinolin-8-ylethanimine
CID 18718832
carbanide;iron(2+);1-[5-[C-methyl-N-(2-methylphenyl)carbonimidoyl]-3H-pyrrol-2-yl]-N-(2-methylphenyl)ethanimine;trifluoromethyl sulfite
CID 18718547
dichloroiron;N-(4-diphenylphosphanylphenyl)-1-[5-[N-(4-diphenylphosphanylphenyl)-C-methylcarbonimidoyl]-3H-pyrrol-2-yl]ethanimine
CID 18718653
iron(2+);1-[6-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)-2-pyridinyl]-N-naphthalen-1-ylethanimine;dichloride
CID 22482894
2-hexaphen-1-ylguanidine;nitrous acid
CID 173234673
N-anthracen-9-yl-1-[6-(N-anthracen-9-yl-C-methylcarbonimidoyl)-2-pyridinyl]ethanimine
CID 89292539
1-[5-(N-anthracen-9-yl-C-methylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine;dichloroiron
CID 20701711
N-anthracen-1-yl-1-quinolin-2-ylmethanimine
CID 134814032
1-(1,2-dihydroacenaphthylen-5-yl)-N-naphthalen-1-ylethanimine
CID 71397092
N-[bis(dimethylamino)-(7-octacyclo[16.16.0.02,15.04,13.06,11.020,33.022,31.024,29]tetratriaconta-1(34),2,4(13),5,7,9,11,14,16,18,20,22,24,26,28,30,32-heptadecaenylimino)-λ5-phosphanyl]-N-methylmethanamine
CID 154629282
dichloroiron;1-[5-(C-methyl-N-naphthalen-1-ylcarbonimidoyl)furan-2-yl]-N-naphthalen-1-ylethanimine
CID 20701769
heptacen-1-ol
CID 150633624

Frequently Asked Questions

What is the IUPAC name of N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine?
The IUPAC name of N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine (CID 18718564) is N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine.
What is the SMILES notation for N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine?
The canonical SMILES for N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine is C/C(=N\c1cccc2cc3ccccc3cc12)C1=CCC(/C(C)=N/c2cccc3cc4ccccc4cc23)=N1.
What is the InChIKey of N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine?
The InChIKey is DSJGINXAFWOPRA-DNJOOXRZSA-N. The full InChI is InChI=1S/C36H27N3/c1-23(37-35-15-7-13-29-19-25-9-3-5-11-27(25)21-31(29)35)33-17-18-34(39-33)24(2)38-36-16-8-14-30-20-26-10-4-6-12-28(26)22-32(30)36/h3-17,19-22H,18H2,1-2H3/b37-23+,38-24+.
What are the key properties of N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine?
N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine has a molecular weight of 501.63 g/mol, XLogP of 9.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-anthracen-1-yl-1-[5-(N-anthracen-1-yl-C-methylcarbonimidoyl)-3H-pyrrol-2-yl]ethanimine is sourced from PubChem (CID 18718564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).