(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine

C40H32N4+2 — CID 144660253

IUPAC(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)C1C=CC(C2N=C(c3cc4ccccc4c4ccccc34)C=C(c3cc4ccccc4c4ccccc34)[NH2+]2)=[NH+]1
InChIInChI=1S/C40H30N4/c1-2-25(24-41)36-19-20-37(42-36)40-43-38(34-21-26-11-3-5-13-28(26)30-15-7-9-17-32(30)34)23-39(44-40)35-22-27-12-4-6-14-29(27)31-16-8-10-18-33(31)35/h2-24,36,40-41,43H,1H3/p+2/b25-2+,41-24+
InChIKeySUMDILFKXDJSGI-WENDOLPWSA-P
MW568.72 g/mol
LogP6.09
Rot. Bonds5

About (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine

(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine (PubChem CID 144660253) has the molecular formula C40H32N4+2 and a molecular weight of 568.72 g/mol. Its IUPAC name is (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine.

Molecular Properties

Compound Name(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine
PubChem CID144660253
Molecular FormulaC40H32N4+2
Molecular Weight568.72 g/mol
Exact Mass568.26
IUPAC Name(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine
SMILES[H]/N=C/C(=C\C)C1C=CC(C2N=C(c3cc4ccccc4c4ccccc34)C=C(c3cc4ccccc4c4ccccc34)[NH2+]2)=[NH+]1
InChIInChI=1S/C40H30N4/c1-2-25(24-41)36-19-20-37(42-36)40-43-38(34-21-26-11-3-5-13-28(26)30-15-7-9-17-32(30)34)23-39(44-40)35-22-27-12-4-6-14-29(27)31-16-8-10-18-33(31)35/h2-24,36,40-41,43H,1H3/p+2/b25-2+,41-24+
InChIKeySUMDILFKXDJSGI-WENDOLPWSA-P
XLogP6.09
TPSA66.79 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.72
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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

(2Z,4Z)-5-(6-cyclohexa-1,5-dien-1-yl-4-phenyl-1,4-dihydropyrimidin-2-yl)-4-[7-fluoro-7-(2-triphenylen-2-ylphenyl)cyclohept-3-en-1-yl]hepta-2,4-dien-1-imine
CID 123145355
6-[4-(9,9-Difluorofluoren-2-yl)phenyl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 135247196
6-[4-(9,9-Difluorofluoren-2-yl)naphthalen-1-yl]-2,4-dinaphthalen-2-yl-1,2-dihydropyrimidine
CID 135247207
2-[7-(9,9-difluorofluoren-2-yl)naphthalen-2-yl]-2-methyl-4,6-dinaphthalen-2-yl-1H-pyrimidine
CID 135247260
6-[7-(9,9-Difluorofluoren-2-yl)naphthalen-2-yl]-4-naphthalen-1-yl-2-phenyl-1,2-dihydropyrimidine
CID 137302868
1-[(Z)-[4-[(2Z,4Z)-5-fluorohepta-2,4-dien-4-yl]-1-methyl-3,4-dihydronaphthalen-2-yl]methylideneamino]-N-(naphthalen-1-ylmethyl)ethenamine
CID 144024937
2-(2-fluorocyclohepta-1,3,5-trien-1-yl)-N'-methyl-5-[3-(4-methyl-4,4a-dihydronaphthalen-1-yl)-5-naphthalen-1-ylphenyl]-N-[2-[(Z)-prop-1-enyl]iminoethyl]benzenecarboximidamide
CID 155394148
18-[4-[3-(azet-2-yl)-5-(1H-pyrrol-1-ium-2-yl)phenyl]phenyl]-22-[4-(4-fluorophenyl)cyclohexa-1,3-dien-1-yl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,16,18,21-decaene
CID 164109717
6-[4-[4-(4-Fluorophenyl)phenyl]naphthalen-1-yl]-2,4-diphenyl-1,2-dihydropyrimidine
CID 167237259
7-(9,9-difluorofluoren-2-yl)-N'-[(1-phenylethylamino)-(4-phenylphenyl)methyl]naphthalene-2-carboximidamide
CID 173771661
1-[4-[1-(3H-azepin-7-yl)-8-fluoro-1,2,3,4,5,6-hexahydrochrysen-2-yl]phenyl]-N-methylmethanamine
CID 174566224
(S)-(+)-2-{[(1-Phenylethyl)imino]methyl}naphthalene
CID 139062254

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine?
The IUPAC name of (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine (CID 144660253) is (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine.
What is the SMILES notation for (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine?
The canonical SMILES for (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine is [H]/N=C/C(=C\C)C1C=CC(C2N=C(c3cc4ccccc4c4ccccc34)C=C(c3cc4ccccc4c4ccccc34)[NH2+]2)=[NH+]1.
What is the InChIKey of (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine?
The InChIKey is SUMDILFKXDJSGI-WENDOLPWSA-P. The full InChI is InChI=1S/C40H30N4/c1-2-25(24-41)36-19-20-37(42-36)40-43-38(34-21-26-11-3-5-13-28(26)30-15-7-9-17-32(30)34)23-39(44-40)35-22-27-12-4-6-14-29(27)31-16-8-10-18-33(31)35/h2-24,36,40-41,43H,1H3/p+2/b25-2+,41-24+.
What are the key properties of (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine?
(Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine has a molecular weight of 568.72 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[5-[4,6-di(phenanthren-9-yl)-1,2-dihydropyrimidin-1-ium-2-yl]-2H-pyrrol-1-ium-2-yl]but-2-en-1-imine is sourced from PubChem (CID 144660253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).