(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine

C39H33N5 — CID 144660236

IUPAC(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)C1=NC(C2NC(c3cc4ccccc4c4ccccc34)NC(c3cc4ccccc4c4ccccc34)N2)C=C1
InChIInChI=1S/C39H33N5/c1-2-24(23-40)35-19-20-36(41-35)39-43-37(33-21-25-11-3-5-13-27(25)29-15-7-9-17-31(29)33)42-38(44-39)34-22-26-12-4-6-14-28(26)30-16-8-10-18-32(30)34/h2-23,36-40,42-44H,1H3/b24-2+,40-23+
InChIKeyAXPUCHFUBXVGGV-DQFUWHNUSA-N
MW571.73 g/mol
LogP8.08
Rot. Bonds5

About (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine

(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine (PubChem CID 144660236) has the molecular formula C39H33N5 and a molecular weight of 571.73 g/mol. Its IUPAC name is (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine
PubChem CID144660236
Molecular FormulaC39H33N5
Molecular Weight571.73 g/mol
Exact Mass571.27
IUPAC Name(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)C1=NC(C2NC(c3cc4ccccc4c4ccccc34)NC(c3cc4ccccc4c4ccccc34)N2)C=C1
InChIInChI=1S/C39H33N5/c1-2-24(23-40)35-19-20-36(41-35)39-43-37(33-21-25-11-3-5-13-27(25)29-15-7-9-17-31(29)33)42-38(44-39)34-22-26-12-4-6-14-28(26)30-16-8-10-18-32(30)34/h2-23,36-40,42-44H,1H3/b24-2+,40-23+
InChIKeyAXPUCHFUBXVGGV-DQFUWHNUSA-N
XLogP8.08
TPSA72.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.73
LogP ≤ 58.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(1S,2S)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine
CID 134962240
2-[2-anthracen-9-yl-3-[2-(anthracen-9-ylmethylamino)ethyl]imidazolidin-1-yl]-N-(anthracen-9-ylmethyl)ethanamine
CID 10985405
(1R,2R)-1,2-diphenyl-N,N'-bis[[1-(2-phenylnaphthalen-1-yl)naphthalen-2-yl]methyl]ethane-1,2-diamine
CID 56590043
N,N'-bis(9-anthrylmethyl)propane-1,2-diamine
CID 129753711
CID 134941240
CID 134941240
(Z)-N-(anthracen-9-ylmethyl)-4-(anthracen-9-ylmethylimino)pent-2-en-2-amine
CID 139163923
bis((7Z,18Z,28Z)-2,12,14,24,32,33-hexaethyl-6,7,8,18,19,20,27,28,29-nonamethyl-5,9,17,21,26,30-hexazatetracyclo[11.11.7.13,23.111,15]tritriaconta-1(24),2,5,7,11,13,15(33),18,20,23(32),26,28-dodecaene);toluene
CID 168331915
N-benzyl-N'-pyren-1-ylmethylene-hexane-1,6-diamine
CID 13008363
N-[(1R)-1-anthracen-9-ylethyl]-7-[(1R)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine
CID 18641520
N-[(1S)-1-anthracen-9-ylethyl]-7-[(1S)-1-anthracen-9-ylethyl]iminocyclohepta-1,3,5-trien-1-amine
CID 18641522
N-(1-anthracen-1-ylethyl)-7-(1-anthracen-1-ylethylimino)cyclohepta-1,3,5-trien-1-amine
CID 57317461
(2R)-N,N'-bis(anthracen-9-ylmethyl)-1,2-diphenylethane-1,2-diamine
CID 58839408

Frequently Asked Questions

What is the IUPAC name of (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine?
The IUPAC name of (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine (CID 144660236) is (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine.
What is the SMILES notation for (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine?
The canonical SMILES for (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine is [H]/N=C/C(=C\C)C1=NC(C2NC(c3cc4ccccc4c4ccccc34)NC(c3cc4ccccc4c4ccccc34)N2)C=C1.
What is the InChIKey of (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine?
The InChIKey is AXPUCHFUBXVGGV-DQFUWHNUSA-N. The full InChI is InChI=1S/C39H33N5/c1-2-24(23-40)35-19-20-36(41-35)39-43-37(33-21-25-11-3-5-13-27(25)29-15-7-9-17-31(29)33)42-38(44-39)34-22-26-12-4-6-14-28(26)30-16-8-10-18-32(30)34/h2-23,36-40,42-44H,1H3/b24-2+,40-23+.
What are the key properties of (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine?
(E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine has a molecular weight of 571.73 g/mol, XLogP of 8.08, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[2-[4,6-di(phenanthren-9-yl)-1,3,5-triazinan-2-yl]-2H-pyrrol-5-yl]but-2-en-1-imine is sourced from PubChem (CID 144660236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).