2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine

C47H45N3 — CID 155274028

IUPAC2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine
SMILES[H]/N=C/C(CCC)c1ccc(C2=CC(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)N=C(C3=CC=C(C4CC=CCC4)CC3)N2)cc1
InChIInChI=1S/C47H45N3/c1-2-10-40(31-48)34-17-23-36(24-18-34)45-30-46(50-47(49-45)38-27-19-33(20-28-38)32-11-4-3-5-12-32)37-25-21-35(22-26-37)44-29-39-13-6-7-14-41(39)42-15-8-9-16-43(42)44/h3-4,6-9,13-19,21-27,29-32,40,46,48H,2,5,10-12,20,28H2,1H3,(H,49,50)/b48-31+
InChIKeyCMTZQRGNHRTXQM-GKOACKCWSA-N
MW651.90 g/mol
LogP12.28
Rot. Bonds9

About 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine

2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine (PubChem CID 155274028) has the molecular formula C47H45N3 and a molecular weight of 651.90 g/mol. Its IUPAC name is 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine.

Molecular Properties

Compound Name2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine
PubChem CID155274028
Molecular FormulaC47H45N3
Molecular Weight651.90 g/mol
Exact Mass651.36
IUPAC Name2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine
SMILES[H]/N=C/C(CCC)c1ccc(C2=CC(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)N=C(C3=CC=C(C4CC=CCC4)CC3)N2)cc1
InChIInChI=1S/C47H45N3/c1-2-10-40(31-48)34-17-23-36(24-18-34)45-30-46(50-47(49-45)38-27-19-33(20-28-38)32-11-4-3-5-12-32)37-25-21-35(22-26-37)44-29-39-13-6-7-14-41(39)42-15-8-9-16-43(42)44/h3-4,6-9,13-19,21-27,29-32,40,46,48H,2,5,10-12,20,28H2,1H3,(H,49,50)/b48-31+
InChIKeyCMTZQRGNHRTXQM-GKOACKCWSA-N
XLogP12.28
TPSA48.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.90
LogP ≤ 512.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-(4-cyclohexa-2,4-dien-1-ylphenyl)-6-phenanthren-2-yl-1,4-dihydropyrimidine
CID 170091618
4-[4-[4-(4-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]isoquinoline
CID 121384306
2-[2-[4-(2,6-diphenyl-1,4-dihydropyrimidin-4-yl)phenyl]naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 135247214
21-(6-cyclohex-3-en-1-ylnaphthalen-2-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 143808750
2-[3-(2,3-dihydrophenanthren-3-yl)-5-[4-(2,6-dimethyl-3-pyridinyl)cyclohexa-1,3-dien-1-yl]phenyl]-4,6-diphenyl-1,4-dihydropyrimidine
CID 170094551
2-(3-methylphenyl)-4-(4-methylphenyl)-6-phenyl-1,4-dihydropyrimidine
CID 163983401
4,6-diphenyl-2-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-2-ylphenyl)-1,4-dihydropyrimidine
CID 134303848
2-[4-[11,11-dimethyl-5-(4-phenylcyclohexa-1,3-dien-1-yl)benzo[b]fluoren-2-yl]phenyl]-4,6-diphenyl-1,2-dihydropyrimidine
CID 170411146
4-(4-naphtho[1,2-b][1]benzothiol-10-ylphenyl)-6-phenyl-2-[7-(3-phenylphenyl)-1a,9b-dihydro-1H-cyclopropa[l]phenanthren-5-yl]-1,4-dihydropyrimidine
CID 146671052
6-[4-(9,9-difluorofluoren-2-yl)naphthalen-1-yl]-2,4-diphenyl-1,4-dihydropyrimidine
CID 135247245
9-[4-[4-(4-carbazol-9-ylphenyl)-2-(4-phenylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]carbazole
CID 168812688
4,6-diphenyl-2-(3-spiro[benzo[g]fluorene-7,9'-xanthene]-9-ylphenyl)-1,4-dihydropyrimidine
CID 134304744

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine?
The IUPAC name of 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine (CID 155274028) is 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine.
What is the SMILES notation for 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine?
The canonical SMILES for 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine is [H]/N=C/C(CCC)c1ccc(C2=CC(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)N=C(C3=CC=C(C4CC=CCC4)CC3)N2)cc1.
What is the InChIKey of 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine?
The InChIKey is CMTZQRGNHRTXQM-GKOACKCWSA-N. The full InChI is InChI=1S/C47H45N3/c1-2-10-40(31-48)34-17-23-36(24-18-34)45-30-46(50-47(49-45)38-27-19-33(20-28-38)32-11-4-3-5-12-32)37-25-21-35(22-26-37)44-29-39-13-6-7-14-41(39)42-15-8-9-16-43(42)44/h3-4,6-9,13-19,21-27,29-32,40,46,48H,2,5,10-12,20,28H2,1H3,(H,49,50)/b48-31+.
What are the key properties of 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine?
2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine has a molecular weight of 651.90 g/mol, XLogP of 12.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-cyclohex-3-en-1-ylcyclohexa-1,3-dien-1-yl)-4-(4-phenanthren-9-ylphenyl)-1,4-dihydropyrimidin-6-yl]phenyl]pentan-1-imine is sourced from PubChem (CID 155274028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).