1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine

C37H42N4 — CID 142885103

IUPAC1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine
SMILESC=CN.CC.Cc1c2c(n(-c3ccc(-c4cc(-c5ccccc5)nc(C5=CC=CC=CC5)n4)cc3)c1C)CCCC2
InChIInChI=1S/C33H31N3.C2H5N.C2H6/c1-23-24(2)36(32-17-11-10-16-29(23)32)28-20-18-26(19-21-28)31-22-30(25-12-8-5-9-13-25)34-33(35-31)27-14-6-3-4-7-15-27;1-2-3;1-2/h3-9,12-14,18-22H,10-11,15-17H2,1-2H3;2H,1,3H2;1-2H3
InChIKeyHQDGUEZBMQXJQS-UHFFFAOYSA-N
MW542.77 g/mol
LogP9.11
Rot. Bonds4

About 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine

1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine (PubChem CID 142885103) has the molecular formula C37H42N4 and a molecular weight of 542.77 g/mol. Its IUPAC name is 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine.

Molecular Properties

Compound Name1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine
PubChem CID142885103
Molecular FormulaC37H42N4
Molecular Weight542.77 g/mol
Exact Mass542.34
IUPAC Name1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine
SMILESC=CN.CC.Cc1c2c(n(-c3ccc(-c4cc(-c5ccccc5)nc(C5=CC=CC=CC5)n4)cc3)c1C)CCCC2
InChIInChI=1S/C33H31N3.C2H5N.C2H6/c1-23-24(2)36(32-17-11-10-16-29(23)32)28-20-18-26(19-21-28)31-22-30(25-12-8-5-9-13-25)34-33(35-31)27-14-6-3-4-7-15-27;1-2-3;1-2/h3-9,12-14,18-22H,10-11,15-17H2,1-2H3;2H,1,3H2;1-2H3
InChIKeyHQDGUEZBMQXJQS-UHFFFAOYSA-N
XLogP9.11
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.77
LogP ≤ 59.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine with MolForge

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Related Compounds

4-[2-cyclohepta-1,3,5-trien-1-yl-6-(3-methylphenyl)pyrimidin-4-yl]aniline
CID 144595905
2-cyclohepta-1,3,5-trien-1-yl-4-[4-[2-[4-(2-phenyl-6-thiophen-2-ylpyrimidin-4-yl)phenyl]propan-2-yl]phenyl]-6-thiophen-2-ylpyrimidine
CID 130392379
1-(4-methylphenyl)-2-phenyl-5,6,7,8-tetrahydroquinazoline-4-thione
CID 4569077
4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine;ethane
CID 142885135
4-(3-cyclohepta-1,3,5-trien-1-yl-5-phenylphenyl)-N-[(4Z)-5-ethylocta-4,7-dien-4-yl]-N-prop-2-enyl-6-(1,2,3,4-tetrahydrocarbazol-9-yl)pyridin-2-amine
CID 142885136
4-[4-(2,6-diphenyl-4-pyridinyl)-2,3,5,6-tetramethylphenyl]-2,6-diphenylpyridine
CID 58692905
4-cyclohepta-1,3,5-trien-1-yl-N-[4-[2-methyl-3-[(Z)-2-(3-methyl-1-benzofuran-2-yl)ethenyl]indol-1-yl]phenyl]-N-(4-phenylphenyl)aniline
CID 144907035
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-1,3,6,8-tetramethylcarbazole
CID 155766144
11-(4,6-diphenyl-2-pyridinyl)-5-phenyl-7,8,9,10-tetrahydroindolo[3,2-b]carbazole
CID 90055114
9-[2-(4-carbazol-9-ylphenyl)-6-phenylpyrimidin-4-yl]-6-(9-phenyl-5,6,7,8-tetrahydrocarbazol-3-yl)pyrido[3,4-b]indole
CID 130355772
4-(4-methylphenyl)-2-phenyl-5,6,7,8-tetrahydroquinoline
CID 3321214
9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3-[9-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-3-yl]carbazole
CID 140923164

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine?
The IUPAC name of 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine (CID 142885103) is 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine.
What is the SMILES notation for 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine?
The canonical SMILES for 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine is C=CN.CC.Cc1c2c(n(-c3ccc(-c4cc(-c5ccccc5)nc(C5=CC=CC=CC5)n4)cc3)c1C)CCCC2.
What is the InChIKey of 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine?
The InChIKey is HQDGUEZBMQXJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N3.C2H5N.C2H6/c1-23-24(2)36(32-17-11-10-16-29(23)32)28-20-18-26(19-21-28)31-22-30(25-12-8-5-9-13-25)34-33(35-31)27-14-6-3-4-7-15-27;1-2-3;1-2/h3-9,12-14,18-22H,10-11,15-17H2,1-2H3;2H,1,3H2;1-2H3.
What are the key properties of 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine?
1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine has a molecular weight of 542.77 g/mol, XLogP of 9.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-cyclohepta-1,3,5-trien-1-yl-6-phenylpyrimidin-4-yl)phenyl]-2,3-dimethyl-4,5,6,7-tetrahydroindole;ethane;ethenamine is sourced from PubChem (CID 142885103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).